2-(trifluoromethyl)phenol

• ChemBase ID: 7814
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: c1ccc(c(c1)C(F)(F)F)O
• Canonical SMILES: Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
• InChIKey: ZOQOPXVJANRGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)phenol
• IUPAC Traditional name: O-trifluoromethylphenol
• Synonyms: α,α,α-Trifluoro-o-cresol; 2-Trifluoromethylphenol; 2-Hydroxybenzotrifluoride; 2-Hydroxybenzotrifluoride; 2-(Trifluoromethyl)phenol; 2-Hydroxybenzotrifluoride 99%; alpha,alpha,alpha-Trifluoro-o-cresol; 2-(Trifluoromethyl)phenol; 2-Trifluoromethylphenol; 2-(trifluoromethyl)phenol; α,α,α-三氟-邻甲酚; 2-三氟甲基苯酚; 邻三氟甲基苯酚; 2-(三氟甲基)苯酚

Database IDs

• CAS Number: 444-30-4
• EC Number: 207-148-7
• MDL Number: MFCD00002222
• Beilstein Number: 1867917
• PubChem SID: 160971121; 24853142
• PubChem CID: 67958

CALCULATED PROPERTIES

• Acid pKa: 8.357219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5469303
• LogD (pH = 7.4): 2.5024023
• Log P: 2.547529
• Molar Refractivity: 34.0126 cm^3
• Polarizability: 12.201077 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 46°C; 45-46 °C(lit.); 45-46°C; 45-46°C
• Boiling Point: 147-148 °C(lit.); 147-148°C; 147-148°C
• Flash Point: 150.8 °F; 65°C; 65°C(149°F); 66 °C
• Density: 1.3
• Hydrophobicity(logP): 2.797

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 1325; UN3261
• German water hazard class: 3
• Hazard Class: 4.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-41
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H318-H332-H335; H314-H318-H302-H312-H332
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: CF3C6H4OH

DETAILS

Sigma Aldrich - 219797

Packaging
1 g in glass bottle
500 mg in glass bottle