1-chloro-4-(chloromethyl)benzene

C7H6Cl2 — CID 7723

IUPAC1-chloro-4-(chloromethyl)benzene
SMILESClCc1ccc(Cl)cc1
InChIInChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKeyJQZAEUFPPSRDOP-UHFFFAOYSA-N
MW161.03 g/mol
LogP3.08
Rot. Bonds1

About 1-chloro-4-(chloromethyl)benzene

1-chloro-4-(chloromethyl)benzene (PubChem CID 7723) has the molecular formula C7H6Cl2 and a molecular weight of 161.03 g/mol. Its IUPAC name is 1-chloro-4-(chloromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(chloromethyl)benzene
PubChem CID7723
Molecular FormulaC7H6Cl2
Molecular Weight161.03 g/mol
Exact Mass159.98
IUPAC Name1-chloro-4-(chloromethyl)benzene
SMILESClCc1ccc(Cl)cc1
InChIInChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKeyJQZAEUFPPSRDOP-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.03
LogP ≤ 53.08
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-chloro-4-(chloromethyl)benzene?
The IUPAC name of 1-chloro-4-(chloromethyl)benzene (CID 7723) is 1-chloro-4-(chloromethyl)benzene.
What is the SMILES notation for 1-chloro-4-(chloromethyl)benzene?
The canonical SMILES for 1-chloro-4-(chloromethyl)benzene is ClCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(chloromethyl)benzene?
The InChIKey is JQZAEUFPPSRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2.
What are the key properties of 1-chloro-4-(chloromethyl)benzene?
1-chloro-4-(chloromethyl)benzene has a molecular weight of 161.03 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(chloromethyl)benzene is sourced from PubChem (CID 7723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).