1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene

C206H232Br2Cl4F13N3O21 — CID 157475874

About 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene

1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene (PubChem CID 157475874) has the molecular formula C206H232Br2Cl4F13N3O21 and a molecular weight of 3634.72 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
• PubChem CID: 157475874
• Molecular Formula: C206H232Br2Cl4F13N3O21
• Molecular Weight: 3634.72 g/mol
• Exact Mass: 3628.41
• IUPAC Name: 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene
• SMILES: CC(=O)c1ccc(C)cc1.CCOc1ccc(C)cc1.COc1cc(C)cc(CO)c1.COc1cc(C)cc(CO)c1OC.COc1ccc(C)cc1.COc1ccc(CO)cc1C.COc1cccc(C)c1.COc1ccccc1C.Cc1ccc(Br)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1cccc(Br)c1.Cc1cccc(Cl)c1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc([N+](=O)[O-])c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H14O3.2C9H12O2.C9H10O.C9H12O.2C9H12.3C8H7F3O.C8H7F3.3C8H10O.2C8H10.2C7H7Br.C7H6Cl2.2C7H7Cl.C7H7F.3C7H7NO2.C7H8/c1-7-4-8(6-11)10(13-3)9(5-7)12-2;1-7-3-8(6-10)5-9(4-7)11-2;1-7-5-8(6-10)3-4-9(7)11-2;1-7-3-5-9(6-4-7)8(2)10;1-3-10-9-6-4-8(2)5-7-9;2*1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-7-5-3-2-4-6-7/h4-5,11H,6H2,1-3H3;2*3-5,10H,6H2,1-2H3;3-6H,1-2H3;4-7H,3H2,1-2H3;2*4-6H,1-3H3;3*2-5H,1H3;2-5H,1H3;3*3-6H,1-2H3;2*3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3;3*2-5H,1H3;3*2-5H,1H3;2-6H,1H3
• InChIKey: BVOWPOIVHFPGJK-UHFFFAOYSA-N
• XLogP: 60.58
• TPSA: 308.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3634.72
LogP ≤ 5	60.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene?

The IUPAC name of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene (CID 157475874) is 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene.

What is the SMILES notation for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene?

The canonical SMILES for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene is CC(=O)c1ccc(C)cc1.CCOc1ccc(C)cc1.COc1cc(C)cc(CO)c1.COc1cc(C)cc(CO)c1OC.COc1ccc(C)cc1.COc1ccc(CO)cc1C.COc1cccc(C)c1.COc1ccccc1C.Cc1ccc(Br)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(Cl)c(Cl)c1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc(OC(F)(F)F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1cccc(Br)c1.Cc1cccc(Cl)c1.Cc1cccc(OC(F)(F)F)c1.Cc1cccc([N+](=O)[O-])c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1OC(F)(F)F.Cc1ccccc1[N+](=O)[O-].

What is the InChIKey of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene?

The InChIKey is BVOWPOIVHFPGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.2C9H12O2.C9H10O.C9H12O.2C9H12.3C8H7F3O.C8H7F3.3C8H10O.2C8H10.2C7H7Br.C7H6Cl2.2C7H7Cl.C7H7F.3C7H7NO2.C7H8/c1-7-4-8(6-11)10(13-3)9(5-7)12-2;1-7-3-8(6-10)5-9(4-7)11-2;1-7-5-8(6-10)3-4-9(7)11-2;1-7-3-5-9(6-4-7)8(2)10;1-3-10-9-6-4-8(2)5-7-9;2*1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)12-8(9,10)11;1-6-3-2-4-7(5-6)12-8(9,10)11;1-6-4-2-3-5-7(6)12-8(9,10)11;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(9-2)6-4-7;1-7-4-3-5-8(6-7)9-2;1-7-5-3-4-6-8(7)9-2;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-3-6(8)7(9)4-5;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)8(9)10;1-6-3-2-4-7(5-6)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-7-5-3-2-4-6-7/h4-5,11H,6H2,1-3H3;2*3-5,10H,6H2,1-2H3;3-6H,1-2H3;4-7H,3H2,1-2H3;2*4-6H,1-3H3;3*2-5H,1H3;2-5H,1H3;3*3-6H,1-2H3;2*3-6H,1-2H3;2*2-5H,1H3;2-4H,1H3;3*2-5H,1H3;3*2-5H,1H3;2-6H,1H3.

What are the key properties of 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene?

1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene has a molecular weight of 3634.72 g/mol, XLogP of 60.58, 19 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;1-bromo-4-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1,2-dichloro-4-methylbenzene;(2,3-dimethoxy-5-methylphenyl)methanol;1-ethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-2-methylbenzene;1-methoxy-3-methylbenzene;1-methoxy-4-methylbenzene;(3-methoxy-5-methylphenyl)methanol;(4-methoxy-3-methylphenyl)methanol;1-methyl-2-nitrobenzene;1-methyl-3-nitrobenzene;1-methyl-4-nitrobenzene;1-(4-methylphenyl)ethanone;1-methyl-2-(trifluoromethoxy)benzene;1-methyl-3-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethoxy)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2,4-trimethylbenzene);1,2-xylene;1,4-xylene is sourced from PubChem (CID 157475874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).