[2-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9322
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1(c(cccc1)CO)C(F)(F)F
• Canonical SMILES: OCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
• InChIKey: TWQNSHZTQSLJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-(Trifluoromethyl)benzyl alcohol; 2-(Hydroxymethyl)benzotrifluoride; 2-(Trifluoromethyl)benzyl alcohol 97%; 2-(Trifluoromethyl)benzyl alcohol; [2-(trifluoromethyl)phenyl]methanol; (2-(Trifluoromethyl)phenyl)methanol; 2-(三氟甲基)苄醇; 2-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 346-06-5
• EC Number: 206-467-9
• MDL Number: MFCD00004621
• Beilstein Number: 2093714
• PubChem SID: 24853953; 160972629
• PubChem CID: 67666

CALCULATED PROPERTIES

• Acid pKa: 14.748635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0837445
• LogD (pH = 7.4): 2.0837445
• Log P: 2.0837445
• Molar Refractivity: 38.8476 cm^3
• Polarizability: 13.990134 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4°C
• Boiling Point: 80-83°C/3mm; 80-83°C/3mm; 90 °C/20 mmHg(lit.); 90°C/20mm
• Flash Point: 197.6 °F; 92 °C; 92°C; 92°C(197°F)
• Density: 1.326; 1.326 g/mL at 25 °C(lit.)
• Refractive Index: 1.468; 1.4680; n20/D 1.468(lit.)
• Hydrophobicity(logP): 1.987

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: CF3C6H4CH2OH

DETAILS

Sigma Aldrich - 233102

Packaging
5 g in glass bottle