1-chloro-4-[difluoro(phenyl)methyl]benzene

• ChemBase ID: 97934
• Molecular Formular: C13H9ClF2
• Molecular Mass: 238.6603664
• Monoisotopic Mass: 238.03608441
• SMILES: FC(c1ccc(cc1)Cl)(c1ccccc1)F
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)(F)F
• InChI: InChI=1S/C13H9ClF2/c14-12-8-6-11(7-9-12)13(15,16)10-4-2-1-3-5-10/h1-9H
• InChIKey: KMSOPMHLUSDYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[difluoro(phenyl)methyl]benzene
• IUPAC Traditional name: 1-chloro-4-[difluoro(phenyl)methyl]benzene
• Synonyms: 1-Chloro-4-[difluoro(phenyl)methyl]benzene; 4-Chloro-alpha,alpha-difluorodiphenylmethane

Database IDs

• PubChem SID: 162105038
• PubChem CID: 15643484

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: 23.01484 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