[chloro(fluoro)methyl]benzene

• ChemBase ID: 93358
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: FC(c1ccccc1)Cl
• Canonical SMILES: FC(c1ccccc1)Cl
• InChI: InChI=1S/C7H6ClF/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: DFBOAQFUHCAEAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [chloro(fluoro)methyl]benzene
• IUPAC Traditional name: [chloro(fluoro)methyl]benzene
• Synonyms: (Chlorofluoromethyl)benzene

Database IDs

• CAS Number: 7111-89-9
• MDL Number: MFCD03788489
• PubChem SID: 162080043
• PubChem CID: 2779133

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7957609
• LogD (pH = 7.4): 2.7957609
• Log P: 2.7957609
• Molar Refractivity: 36.0605 cm^3
• Polarizability: 13.709691 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant