2-[3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 148995
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1cc(cc(c1)C(F)(F)F)CCO
• Canonical SMILES: OCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3O/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6,13H,4-5H2
• InChIKey: YDKIPCCKZKQMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenyl]ethanol
• Synonyms: 3-(Trifluoromethyl)phenethyl alcohol; 3-(Trifluoromethyl)phenethyl alcohol; 2-[3-(trifluoromethyl)phenyl]ethan-1-ol; 3-(三氟甲基)苯乙醇

Database IDs

• CAS Number: 455-01-6
• EC Number: 207-233-9
• MDL Number: MFCD00009710
• PubChem SID: 162243165; 24853798
• PubChem CID: 95926

CALCULATED PROPERTIES

• Acid pKa: 15.859406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3724058
• LogD (pH = 7.4): 2.3724058
• Log P: 2.3724058
• Molar Refractivity: 43.6026 cm^3
• Polarizability: 15.718006 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102 °C/12 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.261 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)
• Hydrophobicity(logP): 2.216

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 99%
• Linear Formula: CF3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 230359

Packaging
1 g in glass bottle