2-[4-(trifluoromethyl)phenyl]propan-2-ol

• ChemBase ID: 9271
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: c1c(ccc(c1)C(C)(C)O)C(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)(O)C
• InChI: InChI=1S/C10H11F3O/c1-9(2,14)7-3-5-8(6-4-7)10(11,12)13/h3-6,14H,1-2H3
• InChIKey: MKBAAKBUZIREBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]propan-2-ol
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]propan-2-ol
• Synonyms: 4-(Trifluoromethyl)phenyl dimethyl carbinol; [4-(Trifluoromethyl)phenyl]dimethylcarbinol; 2-[4-(Trifluoromethyl)phenyl]propan-2-ol; 4-(2-Hydroxyprop-2-yl)benzotrifluoride; alpha,alpha-Dimethyl-4-(trifluoromethyl)benzyl alcohol 97%

Database IDs

• CAS Number: 2252-62-2
• MDL Number: MFCD00096200
• PubChem SID: 160972578
• PubChem CID: 2777617

CALCULATED PROPERTIES

• Acid pKa: 14.568848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7808962
• LogD (pH = 7.4): 2.7808962
• Log P: 2.7808962
• Molar Refractivity: 47.9046 cm^3
• Polarizability: 17.582413 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%