1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)

C87H106ClFO — CID 161096823

About 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)

1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene) (PubChem CID 161096823) has the molecular formula C87H106ClFO and a molecular weight of 1222.25 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene).

Molecular Properties

• Compound Name: 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)
• PubChem CID: 161096823
• Molecular Formula: C87H106ClFO
• Molecular Weight: 1222.25 g/mol
• Exact Mass: 1220.79
• IUPAC Name: 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)
• SMILES: COc1ccccc1C.Cc1cc(C)cc(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1C.Cc1ccccc1Cl
• InChI: InChI=1S/C8H9F.C8H10O.8C8H10.C7H7Cl/c1-6-3-7(2)5-8(9)4-6;1-7-5-3-4-6-8(7)9-2;5*1-7-3-5-8(2)6-4-7;2*1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8/h3-5H,1-2H3;3-6H,1-2H3;8*3-6H,1-2H3;2-5H,1H3
• InChIKey: UHXFOKXDQACIHE-UHFFFAOYSA-N
• XLogP: 25.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.25
LogP ≤ 5	25.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)?

The IUPAC name of 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene) (CID 161096823) is 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene).

What is the SMILES notation for 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)?

The canonical SMILES for 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene) is COc1ccccc1C.Cc1cc(C)cc(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1cccc(C)c1.Cc1ccccc1C.Cc1ccccc1Cl.

What is the InChIKey of 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)?

The InChIKey is UHXFOKXDQACIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F.C8H10O.8C8H10.C7H7Cl/c1-6-3-7(2)5-8(9)4-6;1-7-5-3-4-6-8(7)9-2;5*1-7-3-5-8(2)6-4-7;2*1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-6-4-2-3-5-7(6)8/h3-5H,1-2H3;3-6H,1-2H3;8*3-6H,1-2H3;2-5H,1H3.

What are the key properties of 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene)?

1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene) has a molecular weight of 1222.25 g/mol, XLogP of 25.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-methylbenzene;1-fluoro-3,5-dimethylbenzene;1-methoxy-2-methylbenzene;1,2-xylene;bis(1,3-xylene);pentakis(1,4-xylene) is sourced from PubChem (CID 161096823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).