1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene

C154H164Cl3F9N12 — CID 158591447

About 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene

1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene (PubChem CID 158591447) has the molecular formula C154H164Cl3F9N12 and a molecular weight of 2460.43 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene
• PubChem CID: 158591447
• Molecular Formula: C154H164Cl3F9N12
• Molecular Weight: 2460.43 g/mol
• Exact Mass: 2457.21
• IUPAC Name: 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene
• SMILES: Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.[C-]#[N+]c1ccccc1C
• InChI: InChI=1S/2C8H7F3.3C8H7N.4C8H10.3C7H7Cl.3C7H7F.C7H8.3C6H7N.3C5H6N2/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-3-4-6-8(7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*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;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5/h2*2-5H,1H3;3-6H,1H3;2*2-5H,1H3;4*3-6H,1-2H3;6*2-5H,1H3;2-6H,1H3;3*2-5H,1H3;3*2-4H,1H3
• InChIKey: HUMKBMNUEUKFAG-UHFFFAOYSA-N
• XLogP: 44.39
• TPSA: 167.95 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2460.43
LogP ≤ 5	44.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?

The IUPAC name of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene (CID 158591447) is 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene.

What is the SMILES notation for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?

The canonical SMILES for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene is Cc1ccc(C#N)cc1.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1cccc(C#N)c1.Cc1cccc(C(F)(F)F)c1.Cc1cccc(C)c1.Cc1cccc(Cl)c1.Cc1cccc(F)c1.Cc1ccccc1.Cc1ccccc1C.Cc1ccccc1C.Cc1ccccc1Cl.Cc1ccccc1F.Cc1ccccn1.Cc1cccnc1.Cc1cccnn1.Cc1ccncc1.Cc1ccncn1.Cc1cnccn1.[C-]#[N+]c1ccccc1C.

What is the InChIKey of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?

The InChIKey is HUMKBMNUEUKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7F3.3C8H7N.4C8H10.3C7H7Cl.3C7H7F.C7H8.3C6H7N.3C5H6N2/c1-6-2-4-7(5-3-6)8(9,10)11;1-6-3-2-4-7(5-6)8(9,10)11;1-7-5-3-4-6-8(7)9-2;1-7-2-4-8(6-9)5-3-7;1-7-3-2-4-8(5-7)6-9;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*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;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-4-6-2-3-7-5;1-5-2-3-6-4-7-5;1-5-3-2-4-6-7-5/h2*2-5H,1H3;3-6H,1H3;2*2-5H,1H3;4*3-6H,1-2H3;6*2-5H,1H3;2-6H,1H3;3*2-5H,1H3;3*2-4H,1H3.

What are the key properties of 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene?

1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene has a molecular weight of 2460.43 g/mol, XLogP of 44.39, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-methylbenzene;1-chloro-3-methylbenzene;1-chloro-4-methylbenzene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;1-isocyano-2-methylbenzene;3-methylbenzonitrile;4-methylbenzonitrile;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methylpyrimidine;1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)benzene;toluene;bis(1,2-xylene);1,3-xylene;1,4-xylene is sourced from PubChem (CID 158591447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).