1-(1,1-difluoroethyl)-4-nitrobenzene

• ChemBase ID: 65489
• Molecular Formular: C8H7F2NO2
• Molecular Mass: 187.1434864
• Monoisotopic Mass: 187.04448491
• SMILES: c1(ccc(cc1)[N+](=O)[O-])C(C)(F)F
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C(F)(F)C
• InChI: InChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3
• InChIKey: GTHBDVVJLJWNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32471-55-9
• MDL Number: MFCD00034014
• PubChem SID: 162031228
• PubChem CID: 12070548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5503807
• LogD (pH = 7.4): 2.5503807
• Log P: 2.5503807
• Molar Refractivity: 43.4885 cm^3
• Polarizability: 15.485695 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%