1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene

C14H12Cl2 — CID 170552811

IUPAC1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene
SMILESCc1ccc(CCl)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12Cl2/c1-10-2-3-12(9-15)14(8-10)11-4-6-13(16)7-5-11/h2-8H,9H2,1H3
InChIKeyBXNKIYSRLMXWIQ-UHFFFAOYSA-N
MW251.16 g/mol
LogP5.05
Rot. Bonds2

About 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene

1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene (PubChem CID 170552811) has the molecular formula C14H12Cl2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene
PubChem CID170552811
Molecular FormulaC14H12Cl2
Molecular Weight251.16 g/mol
Exact Mass250.03
IUPAC Name1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene
SMILESCc1ccc(CCl)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H12Cl2/c1-10-2-3-12(9-15)14(8-10)11-4-6-13(16)7-5-11/h2-8H,9H2,1H3
InChIKeyBXNKIYSRLMXWIQ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.16
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene?
The IUPAC name of 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene (CID 170552811) is 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene is Cc1ccc(CCl)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene?
The InChIKey is BXNKIYSRLMXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2/c1-10-2-3-12(9-15)14(8-10)11-4-6-13(16)7-5-11/h2-8H,9H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene?
1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene has a molecular weight of 251.16 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-chlorophenyl)-4-methylbenzene is sourced from PubChem (CID 170552811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).