3-(trifluoromethyl)phenol

• ChemBase ID: 7815
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: c1cc(cc(c1)C(F)(F)F)O
• Canonical SMILES: Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
• InChIKey: UGEJOEBBMPOJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)phenol
• IUPAC Traditional name: M-trifluoromethylphenol
• Synonyms: α,α,α-Trifluoro-m-cresol; 3-Hydroxybenzotrifluoride; 3-(Trifluoromethyl)phenol; 3-(trifluoromethyl)phenol; m-Trifluoromethylphenol; alpha,alpha,alpha-Trifluoro-m-cresol; 3-(Trifluoromethyl)phenol; 3-Hydroxybenzotrifluoride 98%; 3-Hydroxybenzotrifluoride; α,α,α-三氟间甲酚; 间三氟甲基苯酚; 3-(三氟甲基)苯酚

Database IDs

• CAS Number: 98-17-9
• EC Number: 202-645-5
• MDL Number: MFCD00002299
• Beilstein Number: 2045663
• PubChem SID: 24849588; 24879020; 160971122
• PubChem CID: 7376

CALCULATED PROPERTIES

• Acid pKa: 9.098443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5474203
• LogD (pH = 7.4): 2.5389724
• Log P: 2.547529
• Molar Refractivity: 34.0126 cm^3
• Polarizability: 12.200417 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2 to -1.8°C; -2°C; -2--1.8 °C(lit.)
• Boiling Point: 177-178°C; 178°C; 178-179 °C(lit.); 178-179°C
• Flash Point: 163.4 °F; 73 °C; 73°C; 74°C(165°F)
• Density: 1.333; 1.333 g/mL at 25 °C(lit.); 1.336
• Refractive Index: 1.458; 1.4580; 1.4588; n20/D 1.458; n20/D 1.458(lit.)
• Vapor Pressure: 0.56 mmHg ( 40 °C)

Safety Information

• Storage Warning: IRRITANT-HARMFUL, TOXIC; Toxic/Corrosive
• RTECS: GP3510000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 37/38-41
• Safety Statements: 26-39; 9-20-23-26-36/37/39-45-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318-H302-H312-H332-H227; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CF3C6H4OH

DETAILS

Sigma Aldrich - 156035

Packaging
25, 100 g in glass bottle