4-chloro-3-(trifluoromethyl)phenol

• ChemBase ID: 7613
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1(ccc(c(c1)C(F)(F)F)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
• InChIKey: ZLFPIEUWXNRPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)phenol
• Synonyms: 2-Chloro-5-hydroxybenzotrifluoride; 4-Chloro-3-(trifluoromethyl)phenol; 4-Chloro-3-(trifluoromethyl)phenol; 2-Chloro-5-hydroxybenzotrifluoride 98%; 2-Chloro-5-hydroxybenzotrifluoride; 4-氯-3-三氟甲基苯酚

Database IDs

• CAS Number: 6294-93-5
• MDL Number: MFCD00042525
• Beilstein Number: 2261083
• PubChem SID: 160970920
• PubChem CID: 80520

CALCULATED PROPERTIES

• Acid pKa: 8.635532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.151258
• LogD (pH = 7.4): 3.1271913
• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.215807 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46°C; 42-46°C
• Boiling Point: 120-122°C/27mm; 120-122°C/27mm

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• RTECS: SK6040000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%