1-methyl-4-(1,1,1-trifluoropropan-2-yl)benzene

• ChemBase ID: 51392
• Molecular Formular: C10H11F3
• Molecular Mass: 188.1895496
• Monoisotopic Mass: 188.08128501
• SMILES: c1(ccc(cc1)C(C(F)(F)F)C)C
• Canonical SMILES: CC(C(F)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C10H11F3/c1-7-3-5-9(6-4-7)8(2)10(11,12)13/h3-6,8H,1-2H3
• InChIKey: CSHZLCPMFZLFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(1,1,1-trifluoropropan-2-yl)benzene
• IUPAC Traditional name: 1-methyl-4-(1,1,1-trifluoropropan-2-yl)benzene
• Synonyms: 1-Methyl-4-(2,2,2-trifluoro-1-methyl-ethyl)benzene

Database IDs

• MDL Number: MFCD14525514
• PubChem SID: 162056155
• PubChem CID: 45790962

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0089707
• LogD (pH = 7.4): 4.0089707
• Log P: 4.0089707
• Molar Refractivity: 46.1479 cm^3
• Polarizability: 16.752468 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%