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

• ChemBase ID: 9287
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1ccc(c(c1)CCO)C(F)(F)F
• Canonical SMILES: OCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H9F3O/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4,13H,5-6H2
• InChIKey: DBKIEXOOUXQPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94022-96-5
• EC Number: 301-591-0
• MDL Number: MFCD00003540
• PubChem SID: 24854093; 160972594
• PubChem CID: 587845

CALCULATED PROPERTIES

• Acid pKa: 15.796653
• 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: 15.718746 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 - -2°C; -3 to -2°C; -3--2 °C(lit.)
• Boiling Point: 184-186 °C(lit.); 184-186°C
• Flash Point: 103 °C; 103°C; 217.4 °F
• Density: 1.197; 1.197 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)
• Hydrophobicity(logP): 2.216

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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%; 97%
• Linear Formula: CF3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 235288

Packaging
5 g in glass bottle