1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene

C224H284BrCl15F9N7O2S — CID 159302120

About 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene

1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene (PubChem CID 159302120) has the molecular formula C224H284BrCl15F9N7O2S and a molecular weight of 3921.53 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene.

Molecular Properties

• Compound Name: 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene
• PubChem CID: 159302120
• Molecular Formula: C224H284BrCl15F9N7O2S
• Molecular Weight: 3921.53 g/mol
• Exact Mass: 3910.64
• IUPAC Name: 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene
• SMILES: C.C.C=CCC.CC(C)(C)C.CC(C)C.CC1CC1.CC1CCC1.CC1CCCC1.CC1CCCCC1.COc1cccc(Cl)c1C.Cc1c(Cl)cccc1Br.Cc1c(Cl)cccc1Cl.Cc1c(F)cccc1C(F)(F)F.Cc1c(F)cccc1Cl.Cc1c(F)cccc1F.Cc1cc(Cl)ccc1Cl.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc[nH]1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1cccc(C)c1Cl.Cc1cccc(Cl)c1C.Cc1cccc(Cl)c1C.Cc1cccc(F)c1C.Cc1cccc(F)c1Cl.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1cnc[nH]1.Cc1ncccn1
• InChI: InChI=1S/C9H12.C8H9ClO.5C8H9Cl.C8H6F4.C8H9F.C8H10.C7H6BrCl.2C7H6Cl2.2C7H6ClF.2C7H7Cl.C7H6F2.C7H14.2C7H8.2C6H7N.C6H12.C5H6N2.C5H7N.C5H6O.C5H6S.C5H10.C5H12.C4H6N2.C4H8.C4H10.C4H8.2CH4/c1-7-5-4-6-8(2)9(7)3;1-6-7(9)4-3-5-8(6)10-2;2*1-6-3-4-7(2)8(9)5-6;2*1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9;1-5-6(8(10,11)12)3-2-4-7(5)9;1-6-4-3-5-8(9)7(6)2;1-7-4-3-5-8(2)6-7;1-5-6(8)3-2-4-7(5)9;1-5-4-6(8)2-3-7(5)9;2*1-5-6(8)3-2-4-7(5)9;1-5-3-2-4-6(9)7(5)8;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-6(8)3-2-4-7(5)9;3*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-5-6-3-2-4-7-5;3*1-5-3-2-4-6-5;1-5-3-2-4-5;1-5(2,3)4;1-4-2-5-3-6-4;1-4-2-3-4;1-4(2)3;1-3-4-2;;/h4-6H,1-3H3;3-5H,1-2H3;5*3-5H,1-2H3;2-4H,1H3;3-5H,1-2H3;3-6H,1-2H3;5*2-4H,1H3;2*2-5H,1H3;2-4H,1H3;7H,2-6H2,1H3;2*2-6H,1H3;2*2-5H,1H3;6H,2-5H2,1H3;2-4H,1H3;2-4,6H,1H3;2*2-4H,1H3;5H,2-4H2,1H3;1-4H3;2-3H,1H3,(H,5,6);4H,2-3H2,1H3;4H,1-3H3;3H,1,4H2,2H3;2*1H4
• InChIKey: LBLSDIHCASYMRK-UHFFFAOYSA-N
• XLogP: 78.93
• TPSA: 118.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3921.53
LogP ≤ 5	78.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene?

The IUPAC name of 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene (CID 159302120) is 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene.

What is the SMILES notation for 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene?

The canonical SMILES for 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene is C.C.C=CCC.CC(C)(C)C.CC(C)C.CC1CC1.CC1CCC1.CC1CCCC1.CC1CCCCC1.COc1cccc(Cl)c1C.Cc1c(Cl)cccc1Br.Cc1c(Cl)cccc1Cl.Cc1c(F)cccc1C(F)(F)F.Cc1c(F)cccc1Cl.Cc1c(F)cccc1F.Cc1cc(Cl)ccc1Cl.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc[nH]1.Cc1cccc(C)c1.Cc1cccc(C)c1C.Cc1cccc(C)c1Cl.Cc1cccc(Cl)c1C.Cc1cccc(Cl)c1C.Cc1cccc(F)c1C.Cc1cccc(F)c1Cl.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1Cl.Cc1ccccn1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1cnc[nH]1.Cc1ncccn1.

What is the InChIKey of 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene?

The InChIKey is LBLSDIHCASYMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H9ClO.5C8H9Cl.C8H6F4.C8H9F.C8H10.C7H6BrCl.2C7H6Cl2.2C7H6ClF.2C7H7Cl.C7H6F2.C7H14.2C7H8.2C6H7N.C6H12.C5H6N2.C5H7N.C5H6O.C5H6S.C5H10.C5H12.C4H6N2.C4H8.C4H10.C4H8.2CH4/c1-7-5-4-6-8(2)9(7)3;1-6-7(9)4-3-5-8(6)10-2;2*1-6-3-4-7(2)8(9)5-6;2*1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9;1-5-6(8(10,11)12)3-2-4-7(5)9;1-6-4-3-5-8(9)7(6)2;1-7-4-3-5-8(2)6-7;1-5-6(8)3-2-4-7(5)9;1-5-4-6(8)2-3-7(5)9;2*1-5-6(8)3-2-4-7(5)9;1-5-3-2-4-6(9)7(5)8;1-6-2-4-7(8)5-3-6;1-6-4-2-3-5-7(6)8;1-5-6(8)3-2-4-7(5)9;3*1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-6-4-2-3-5-6;1-5-6-3-2-4-7-5;3*1-5-3-2-4-6-5;1-5-3-2-4-5;1-5(2,3)4;1-4-2-5-3-6-4;1-4-2-3-4;1-4(2)3;1-3-4-2;;/h4-6H,1-3H3;3-5H,1-2H3;5*3-5H,1-2H3;2-4H,1H3;3-5H,1-2H3;3-6H,1-2H3;5*2-4H,1H3;2*2-5H,1H3;2-4H,1H3;7H,2-6H2,1H3;2*2-6H,1H3;2*2-5H,1H3;6H,2-5H2,1H3;2-4H,1H3;2-4,6H,1H3;2*2-4H,1H3;5H,2-4H2,1H3;1-4H3;2-3H,1H3,(H,5,6);4H,2-3H2,1H3;4H,1-3H3;3H,1,4H2,2H3;2*1H4.

What are the key properties of 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene?

1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene has a molecular weight of 3921.53 g/mol, XLogP of 78.93, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-chloro-2-methylbenzene;but-1-ene;bis(1-chloro-2,3-dimethylbenzene);2-chloro-1,3-dimethylbenzene;bis(2-chloro-1,4-dimethylbenzene);1-chloro-3-fluoro-2-methylbenzene;2-chloro-1-fluoro-3-methylbenzene;1-chloro-3-methoxy-2-methylbenzene;1-chloro-2-methylbenzene;1-chloro-4-methylbenzene;1,3-dichloro-2-methylbenzene;1,4-dichloro-2-methylbenzene;1,3-difluoro-2-methylbenzene;2,2-dimethylpropane;1-fluoro-2,3-dimethylbenzene;1-fluoro-2-methyl-3-(trifluoromethyl)benzene;methane;methylcyclobutane;methylcyclohexane;methylcyclopentane;methylcyclopropane;2-methylfuran;5-methyl-1H-imidazole;2-methylpropane;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylthiophene;toluene;1,2,3-trimethylbenzene;1,3-xylene is sourced from PubChem (CID 159302120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).