3-fluoro-5-(trifluoromethyl)phenol

• ChemBase ID: 7569
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1(cc(cc(c1)O)F)C(F)(F)F
• Canonical SMILES: Oc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F4O/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3,12H
• InChIKey: VNTKPYNBATZMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(trifluoromethyl)phenol
• IUPAC Traditional name: 3-fluoro-5-(trifluoromethyl)phenol
• Synonyms: alpha,alpha,alpha,5-Tetrafluoro-m-cresol; 5-Fluoro-alpha,alpha,alpha-trifluoro-m-cresol; 3-Fluoro-5-(trifluoromethyl)phenol; 3-Fluoro-5-(trifluoromethyl)phenol; 3-Fluoro-5-(trifluoromethyl)phenol 98%; 3-氟-5-(三氟甲基)苯酚

Database IDs

• CAS Number: 172333-87-8
• MDL Number: MFCD00061288
• PubChem SID: 160970876
• PubChem CID: 2737587

CALCULATED PROPERTIES

• Acid pKa: 8.132905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6892278
• LogD (pH = 7.4): 2.6170776
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.145614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: CORROSIVE; Toxic
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20/22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H301-H332-H314-H318-H411-H401
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 97+%; 98%