2-[4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 142162
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1cc(ccc1CCO)C(F)(F)F
• Canonical SMILES: OCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H9F3O/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6H2
• InChIKey: SXMYWTQEZRZKBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]ethanol
• Synonyms: 2-[4-(Trifluoromethyl)phenyl]ethanol; 4-(Trifluoromethyl)phenethyl alcohol; 2-[4-(trifluoromethyl)phenyl]ethan-1-ol; 4-(三氟甲基)苯乙醇

Database IDs

• CAS Number: 2968-93-6
• MDL Number: MFCD06411331
• PubChem SID: 24883169; 162236392
• PubChem CID: 11275510

CALCULATED PROPERTIES

• Acid pKa: 15.875698
• 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: 15.717908 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.253 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.463(lit.)
• Hydrophobicity(logP): 2.216

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: CF3C6H4CH2CH2OH

DETAILS

Sigma Aldrich - 642088

Packaging
1, 5 g in glass bottle