[4-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9312
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1c(ccc(c1)C(F)(F)F)CO
• Canonical SMILES: OCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
• InChIKey: MOOUWXDQAUXZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-(trifluoromethyl)phenyl]methanol
• Synonyms: 4-(Trifluoromethyl)benzyl alcohol; 4-(Trifluoromethyl)benzyl alcohol; 4-(Trifluoromethyl)benzyl alcohol 97%; p-TRIFLUOROMETHYLBENZYL ALCOHOL; 4-(三氟甲基)苯甲醇; 4-(三氟甲基)苄醇

Database IDs

• CAS Number: 349-95-1
• EC Number: 206-494-6
• MDL Number: MFCD00004661
• Beilstein Number: 1450174
• PubChem SID: 160972619; 24853871
• PubChem CID: 67684

CALCULATED PROPERTIES

• Acid pKa: 14.970457
• 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: 13.990127 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-20°C; 18-20°C
• Boiling Point: 78-80 °C/4 mmHg(lit.); 78-80°C/4mm; 78-80°C/4mm
• Flash Point: 100°C; 100°C(212°F); 101 °C; 213.8 °F
• Density: 1.286; 1.286 g/mL at 25 °C(lit.); 1.288
• Refractive Index: 1.459; 1.4590; n20/D 1.459(lit.)

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; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CF3C6H4CH2OH

DETAILS

MP Biomedicals - 05218085

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 232025

Packaging
5 g in glass bottle
Application
Employed as a reagent in, for example, kinetic studies of phosphonoformate prodrugs1 and aquachromium(IV).2