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

• ChemBase ID: 66083
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1(ccccc1)C(C(F)(F)F)C
• Canonical SMILES: CC(C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H9F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: LXYXDDCJRHYYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1-trifluoropropan-2-yl)benzene
• IUPAC Traditional name: (1,1,1-trifluoropropan-2-yl)benzene
• Synonyms: (2,2,2-Trifluoro-1-methylethyl)benzene

Database IDs

• MDL Number: MFCD11226603
• PubChem SID: 162031822
• PubChem CID: 18711406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4955492
• LogD (pH = 7.4): 3.4955492
• Log P: 3.4955492
• Molar Refractivity: 41.1067 cm^3
• Polarizability: 15.014227 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: 97%