1-chloro-4-[chloro(4-chlorophenyl)methyl]benzene

• ChemBase ID: 251541
• Molecular Formular: C13H9Cl3
• Molecular Mass: 271.56956
• Monoisotopic Mass: 269.97698333
• SMILES: C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)Cl
• Canonical SMILES: ClC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H9Cl3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13H
• InChIKey: LKBJQRZQDCMBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[chloro(4-chlorophenyl)methyl]benzene
• IUPAC Traditional name: 1-chloro-4-[chloro(4-chlorophenyl)methyl]benzene
• Synonyms: 1-chloro-4-[chloro(4-chlorophenyl)methyl]benzene

Database IDs

• CAS Number: 782-08-1
• MDL Number: MFCD00972762
• PubChem SID: 164307451
• PubChem CID: 13078

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5528173
• LogD (pH = 7.4): 5.5528173
• Log P: 5.5528173
• Molar Refractivity: 69.8173 cm^3
• Polarizability: 27.306358 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 5.698

Product Information

• Purity: 95%