[3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9305
• Molecular Formular: C8H7F3O
• Molecular Mass: 176.1357896
• Monoisotopic Mass: 176.0448995
• SMILES: c1c(cccc1C(F)(F)F)CO
• Canonical SMILES: OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• InChIKey: BXEHKCUWIODEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: M-(trifluorome)benzyl alcohol
• Synonyms: 3-(Trifluoromethyl)benzyl alcohol; 3-(Trifluoromethyl)benzyl alcohol 97%; (3-(Trifluoromethyl)phenyl)methanol; m-Trifluoromethylbenzyl alcohol; 3-(Trifluoromethyl)benzyl alcohol; 3-(三氟甲基)苯甲醇; 3-(三氟甲基)苄醇

Database IDs

• CAS Number: 349-75-7
• EC Number: 206-489-9
• MDL Number: MFCD00004645
• Beilstein Number: 1450161
• PubChem SID: 160972612; 24851427
• PubChem CID: 67681

CALCULATED PROPERTIES

• Acid pKa: 14.906611
• 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

• Boiling Point: 68 °C/2 mmHg(lit.); 68°C/2mm; 79-80°C/3mm; 84-87°C/3mm
• Flash Point: 183.2 °F; 84 °C; 84°C; 84°C(183°F)
• Density: 1.293; 1.295; 1.295 g/mL at 25 °C(lit.)
• Refractive Index: 1.46; 1.4600; n20/D 1.46(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• 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: 97%
• Linear Formula: CF3C6H4CH2OH

DETAILS

Sigma Aldrich - 190292

Packaging
5, 25 g in glass bottle