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

• ChemBase ID: 98032
• Molecular Formular: C13H9ClF2
• Molecular Mass: 238.6603664
• Monoisotopic Mass: 238.03608441
• SMILES: FC(c1ccccc1)(c1c(cccc1)Cl)F
• Canonical SMILES: Clc1ccccc1C(c1ccccc1)(F)F
• InChI: InChI=1S/C13H9ClF2/c14-12-9-5-4-8-11(12)13(15,16)10-6-2-1-3-7-10/h1-9H
• InChIKey: XSCPBVGNIPLGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-[difluoro(phenyl)methyl]benzene
• IUPAC Traditional name: 1-chloro-2-[difluoro(phenyl)methyl]benzene
• Synonyms: 1-Chloro-2-[difluoro(phenyl)methyl]benzene; 2-Chloro-alpha,alpha-difluorodiphenylmethane

Database IDs

• CAS Number: 1068570-00-2
• PubChem SID: 162084500
• PubChem CID: 54772271

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9251585
• LogD (pH = 7.4): 4.9251585
• Log P: 4.9251585
• Molar Refractivity: 60.667 cm^3
• Polarizability: 23.026438 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant