1-(propan-2-yl)-4-(trifluoromethyl)benzene

• ChemBase ID: 66140
• Molecular Formular: C10H11F3
• Molecular Mass: 188.1895496
• Monoisotopic Mass: 188.08128501
• SMILES: C(c1ccc(cc1)C(C)C)(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C10H11F3/c1-7(2)8-3-5-9(6-4-8)10(11,12)13/h3-7H,1-2H3
• InChIKey: RPQZZDWFWOIRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isopropyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Isopropylbenzotrifluoride

Database IDs

• CAS Number: 32445-99-1
• MDL Number: MFCD00190107
• PubChem SID: 162031879
• PubChem CID: 599680

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0961037
• LogD (pH = 7.4): 4.0961037
• Log P: 4.0961037
• Molar Refractivity: 46.2225 cm^3
• Polarizability: 16.813627 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%