1-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 7391
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1cc(cc(c1)C(O)C)C(F)(F)F
• Canonical SMILES: CC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-6,13H,1H3
• InChIKey: YNVXCOKNHXMBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: α-Methyl-3-(trifluoromethyl)benzyl alcohol; 1-(3-(Trifluoromethyl)phenyl)ethanol; 1-[3-(Trifluoromethyl)phenyl]ethanol; alpha-Methyl-3-(trifluoromethyl)benzyl alcohol 97%; α-Methyl-3-trifluoromethylbenzyl alcohol; α-甲基-3-(三氟甲基)苄醇

Database IDs

• CAS Number: 454-91-1
• MDL Number: MFCD00021868
• PubChem SID: 24862882; 160970698
• PubChem CID: 136296

CALCULATED PROPERTIES

• Acid pKa: 14.716866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5003195
• LogD (pH = 7.4): 2.5003195
• Log P: 2.5003195
• Molar Refractivity: 43.2664 cm^3
• Polarizability: 15.782152 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102 °C/17 mmHg(lit.); 89-91°C/4mm
• Flash Point: 204.8 °F; 96 °C; 96°C
• Density: 1.249; 1.249 g/mL at 25 °C(lit.)
• Refractive Index: 1.458; n20/D 1.458(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: CF3C6H4CH(CH3)OH