(difluoromethyl)benzene

• ChemBase ID: 38369
• Molecular Formular: C7H6F2
• Molecular Mass: 128.1193464
• Monoisotopic Mass: 128.04375663
• SMILES: c1cccc(c1)C(F)F
• Canonical SMILES: FC(c1ccccc1)F
• InChI: InChI=1S/C7H6F2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: JDZLOJYSBBLXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (difluoromethyl)benzene
• IUPAC Traditional name: (difluoromethyl)benzene
• Synonyms: (Difluoromethyl)benzene

Database IDs

• CAS Number: 455-31-2
• MDL Number: MFCD03788488
• PubChem SID: 161001676
• PubChem CID: 640452

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3623338
• LogD (pH = 7.4): 2.3623338
• Log P: 2.3623338
• Molar Refractivity: 31.142 cm^3
• Polarizability: 11.602376 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%