1-(1,1-difluorobutyl)-4-fluorobenzene

• ChemBase ID: 29815
• Molecular Formular: C10H11F3
• Molecular Mass: 188.1895496
• Monoisotopic Mass: 188.08128501
• SMILES: c1(ccc(cc1)F)C(CCC)(F)F
• Canonical SMILES: CCCC(c1ccc(cc1)F)(F)F
• InChI: InChI=1S/C10H11F3/c1-2-7-10(12,13)8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3
• InChIKey: WCHBEDCMTPUSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1-difluorobutyl)-4-fluorobenzene
• IUPAC Traditional name: 1-(1,1-difluorobutyl)-4-fluorobenzene
• Synonyms: 1-(1,1-Difluorobutyl)-4-fluorobenzene

Database IDs

• MDL Number: MFCD11100549
• PubChem SID: 160993122
• PubChem CID: 45790467

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8345404
• LogD (pH = 7.4): 3.8345404
• Log P: 3.8345404
• Molar Refractivity: 45.45 cm^3
• Polarizability: 16.850597 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%