4-chloro-3,5-difluorophenol

• ChemBase ID: 67995
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: c1(cc(c(c(c1)F)Cl)F)O
• Canonical SMILES: Oc1cc(F)c(c(c1)F)Cl
• InChI: InChI=1S/C6H3ClF2O/c7-6-4(8)1-3(10)2-5(6)9/h1-2,10H
• InChIKey: OEBQPSQPCDHCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-difluorophenol
• IUPAC Traditional name: 4-chloro-3,5-difluorophenol
• Synonyms: 3,5-Difluoro-4-chlorophenol; 4-Chloro-3,5-difluorophenol

Database IDs

• CAS Number: 2268-03-3
• MDL Number: MFCD06658279
• PubChem SID: 162033727
• PubChem CID: 19436620

CALCULATED PROPERTIES

• Acid pKa: 7.3687644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5533347
• LogD (pH = 7.4): 2.2454894
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.4808855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%