1,3-difluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 32029
• Molecular Formular: C9H7F5
• Molecular Mass: 210.143896
• Monoisotopic Mass: 210.04679132
• SMILES: c1(c(c(c(cc1)C)F)CC(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1CC(F)(F)F)F)C
• InChI: InChI=1S/C9H7F5/c1-5-2-3-7(10)6(8(5)11)4-9(12,13)14/h2-3H,4H2,1H3
• InChIKey: UPIIBUDZHYESCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1,3-difluoro-4-methyl-2-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1,3-Difluoro-4-methyl-2-(2,2,2-trifluoroethyl)-benzene

Database IDs

• MDL Number: MFCD11226682
• PubChem SID: 160995336
• PubChem CID: 45790608

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9202228
• LogD (pH = 7.4): 3.9202228
• Log P: 3.9202228
• Molar Refractivity: 41.9575 cm^3
• Polarizability: 14.753344 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: 95%