1-(2,2-difluoropropyl)-3-fluorobenzene

• ChemBase ID: 29907
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1(cc(ccc1)F)CC(C)(F)F
• Canonical SMILES: Fc1cccc(c1)CC(F)(F)C
• InChI: InChI=1S/C9H9F3/c1-9(11,12)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
• InChIKey: GOAQRXYNOJROPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoropropyl)-3-fluorobenzene
• IUPAC Traditional name: 1-(2,2-difluoropropyl)-3-fluorobenzene
• Synonyms: 1-(2,2-Difluoropropyl)-3-fluorobenzene

Database IDs

• MDL Number: MFCD11226514
• PubChem SID: 160993214
• PubChem CID: 45790486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8130581
• LogD (pH = 7.4): 2.8130581
• Log P: 2.8130581
• Molar Refractivity: 41.2456 cm^3
• Polarizability: 14.978355 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%