[dichloro(fluoro)methyl]benzene

• ChemBase ID: 93361
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: FC(c1ccccc1)(Cl)Cl
• Canonical SMILES: FC(c1ccccc1)(Cl)Cl
• InChI: InChI=1S/C7H5Cl2F/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• InChIKey: OMEURKZGLJYCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [dichloro(fluoro)methyl]benzene
• IUPAC Traditional name: [dichloro(fluoro)methyl]benzene
• Synonyms: a,a-Dichloro-a-fluorotoluene; (Dichlorofluoromethyl)benzene

Database IDs

• CAS Number: 498-67-9
• MDL Number: MFCD01679654
• PubChem SID: 162080046
• PubChem CID: 68136

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2644675
• LogD (pH = 7.4): 3.2644675
• Log P: 3.2644675
• Molar Refractivity: 41.7013 cm^3
• Polarizability: 15.634138 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant