1-chloro-2-[dichloro(phenyl)methyl]benzene

• ChemBase ID: 164264
• Molecular Formular: C13H9Cl3
• Molecular Mass: 271.56956
• Monoisotopic Mass: 269.97698333
• SMILES: c1ccc(c(c1)C(c1ccccc1)(Cl)Cl)Cl
• Canonical SMILES: Clc1ccccc1C(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C13H9Cl3/c14-12-9-5-4-8-11(12)13(15,16)10-6-2-1-3-7-10/h1-9H
• InChIKey: PHRLCYSMTGTXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[dichloro(phenyl)methyl]benzene
• IUPAC Traditional name: 1-chloro-2-[dichloro(phenyl)methyl]benzene
• Synonyms: Dichloro(o-chlorophenyl)phenylmethane; 1-Chloro-2-(dichlorophenylmethyl)benzene

Database IDs

• CAS Number: 3509-85-1
• PubChem SID: 162258399
• PubChem CID: 12797628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.792013
• LogD (pH = 7.4): 5.792013
• Log P: 5.792013
• Molar Refractivity: 70.504 cm^3
• Polarizability: 27.280304 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C365685

1-Chloro-2-(dichlorophenylmethyl)benzene is an intermediate used in the preparation of 2-chlorotrityl chloride resins. 1-Chloro-2-(dichlorophenylmethyl)benzene is an impurity of the antifungal agent Clotrimazole (C587400).

REFERENCES

• Li, P. et al.: Guoch. Gong. Xue., 9, 558 (2009)