4-fluoro-3-(trifluoromethyl)phenol

• ChemBase ID: 7321
• Molecular Formular: C7H4F4O
• Molecular Mass: 180.0996728
• Monoisotopic Mass: 180.01982763
• SMILES: c1cc(c(cc1O)C(F)(F)F)F
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C7H4F4O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
• InChIKey: DHPCRFYUUWAGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-fluoro-3-(trifluoromethyl)phenol
• Synonyms: alpha,alpha,alpha-4-Tetrafluoro-m-cresol; 2-Fluoro-5-hydroxybenzotrifluoride; 4-Fluoro-3-(trifluoromethyl)phenol; 4-Fluoro-3-trifluoromethylphenol; 4-Fluoro-3-(trifluoromethyl)phenol; 2-Fluoro-5-hydroxybenzotrifluoride 98%; 4-Fluoro-3-(trifluoromethyl)phenol; 4-氟-3-三氟甲基苯酚

Database IDs

• CAS Number: 61721-07-1
• EC Number: 432-560-0
• MDL Number: MFCD00043875
• Beilstein Number: 2098736
• PubChem SID: 160970628
• PubChem CID: 601854

CALCULATED PROPERTIES

• Acid pKa: 8.844052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6900356
• LogD (pH = 7.4): 2.6749794
• Log P: 2.6902308
• Molar Refractivity: 34.229 cm^3
• Polarizability: 12.145151 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86°C/15mm; 84-86°C/15mm
• Refractive Index: 1.45; 1.4500

Safety Information

• Storage Warning: Harmful; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 20-35-43-51/53
• Safety Statements: 26-28-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Hazard statements: H314-H318-H332-H317-H411-H401
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%