5-fluoro-2-(trifluoromethyl)phenol

• ChemBase ID: 99580
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: FC(c1c(cc(cc1)F)O)(F)F
• Canonical SMILES: Fc1ccc(c(c1)O)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3,12H
• InChIKey: QWLZSSYHAJSEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethyl)phenol
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)phenol
• Synonyms: 5-Fluoro-2-(trifluoromethyl)phenol 98%; 5-Fluoro-2-(trifluoroMethyl)phenol; 4-Fluoro-2-hydroxybenzotrifluoride; 5-Fluoro-2-(trifluoromethyl)phenol; 5-氟-2-(三氟甲基)苯酚

Database IDs

• CAS Number: 243459-91-8
• MDL Number: MFCD00236302
• PubChem SID: 162085843
• PubChem CID: 2774803

CALCULATED PROPERTIES

• Acid pKa: 7.4049034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6849
• LogD (pH = 7.4): 2.3949597
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.146281 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%