1-(1,1-difluoroethyl)-4-fluorobenzene

• ChemBase ID: 32107
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1cc(ccc1F)C(C)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(F)(F)C
• InChI: InChI=1S/C8H7F3/c1-8(10,11)6-2-4-7(9)5-3-6/h2-5H,1H3
• InChIKey: RVVCCMQGYLSSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluoroethyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(1,1-difluoroethyl)-4-fluorobenzene
• Synonyms: 1-(1,1-Difluoroethyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD11845816
• PubChem SID: 160995414
• PubChem CID: 45790658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7530985
• LogD (pH = 7.4): 2.7530985
• Log P: 2.7530985
• Molar Refractivity: 36.3802 cm^3
• Polarizability: 13.239382 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: 95%