4-chloro-2-(trifluoromethyl)phenol

• ChemBase ID: 247222
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1(C(F)(F)F)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C7H4ClF3O/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3,12H
• InChIKey: LUYVFIYUQPJQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)phenol
• Synonyms: 4-chloro-2-(trifluoromethyl)phenol

Database IDs

• MDL Number: MFCD00060673
• PubChem SID: 164303132
• PubChem CID: 12918151

CALCULATED PROPERTIES

• Acid pKa: 7.802654
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1494315
• LogD (pH = 7.4): 3.008034
• Log P: 3.1515737
• Molar Refractivity: 38.8174 cm^3
• Polarizability: 14.204563 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%