(chlorodifluoromethyl)benzene

• ChemBase ID: 51438
• Molecular Formular: C7H5ClF2
• Molecular Mass: 162.5644064
• Monoisotopic Mass: 162.00478428
• SMILES: c1cccc(c1)C(Cl)(F)F
• Canonical SMILES: FC(c1ccccc1)(Cl)F
• InChI: InChI=1S/C7H5ClF2/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
• InChIKey: RPSUKAMDJCKXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (chlorodifluoromethyl)benzene
• IUPAC Traditional name: (chlorodifluoromethyl)benzene
• Synonyms: alpha-Chloro-alpha,alpha-difluorotoluene; (Chlorodifluoromethyl)benzene

Database IDs

• CAS Number: 349-50-8
• MDL Number: MFCD01679709
• PubChem SID: 162056201
• PubChem CID: 67679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.057781
• LogD (pH = 7.4): 3.057781
• Log P: 3.057781
• Molar Refractivity: 36.8665 cm^3
• Polarizability: 13.550101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%