1-[2-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 7251
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1ccc(c(c1)C(O)C)C(F)(F)F
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3
• InChIKey: VGHBIJJTMFYTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]ethanol
• Synonyms: 1-[2-(Trifluoromethyl)phenyl]ethan-1-ol; 2-(1-Hydroxyethyl)benzotrifluoride; alpha-Methyl-2-(trifluoromethyl)benzyl alcohol 97%; α-Methyl-2-trifluoromethylbenzyl alcohol; 1-(2-(TrifluoroMethyl)phenyl)ethanol

Database IDs

• CAS Number: 79756-81-3
• MDL Number: MFCD00004513
• PubChem SID: 160970558
• PubChem CID: 522725

CALCULATED PROPERTIES

• Acid pKa: 14.5855465
• 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: 15.782159 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C
• Boiling Point: 114-115°C/2mm
• Flash Point: 89°C

Safety Information

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

Product Information

• Purity: 97%; 98%