4-(1,1-difluoroethyl)-2-fluoro-1-methylbenzene

• ChemBase ID: 32103
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1c(cc(c(c1)C)F)C(C)(F)F
• Canonical SMILES: Cc1ccc(cc1F)C(F)(F)C
• InChI: InChI=1S/C9H9F3/c1-6-3-4-7(5-8(6)10)9(2,11)12/h3-5H,1-2H3
• InChIKey: YHDDLAXSGOTLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-difluoroethyl)-2-fluoro-1-methylbenzene
• IUPAC Traditional name: 4-(1,1-difluoroethyl)-2-fluoro-1-methylbenzene
• Synonyms: 4-(1,1-Difluoroethyl)-2-fluoro-1-methylbenzene

Database IDs

• MDL Number: MFCD11226714
• PubChem SID: 160995410
• PubChem CID: 45790636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2665198
• LogD (pH = 7.4): 3.2665198
• Log P: 3.2665198
• Molar Refractivity: 41.4214 cm^3
• Polarizability: 14.973271 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%