4-(difluoromethyl)-1-fluoro-2-methylbenzene

• ChemBase ID: 51424
• Molecular Formular: C8H7F3
• Molecular Mass: 160.1363896
• Monoisotopic Mass: 160.04998488
• SMILES: c1(c(cc(cc1)C(F)F)C)F
• Canonical SMILES: FC(c1ccc(c(c1)C)F)F
• InChI: InChI=1S/C8H7F3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,8H,1H3
• InChIKey: HGXKIJABACYVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-1-fluoro-2-methylbenzene
• IUPAC Traditional name: 4-(difluoromethyl)-1-fluoro-2-methylbenzene
• Synonyms: 4-(Difluoromethyl)-1-fluoro-2-methylbenzene

Database IDs

• MDL Number: MFCD14698601
• PubChem SID: 162056187
• PubChem CID: 46311733

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0184572
• LogD (pH = 7.4): 3.0184572
• Log P: 3.0184572
• Molar Refractivity: 36.3996 cm^3
• Polarizability: 13.172467 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%