2-chloro-3,4-difluorophenol

• ChemBase ID: 98389
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: Oc1c(c(c(cc1)F)F)Cl
• Canonical SMILES: Fc1ccc(c(c1F)Cl)O
• InChI: InChI=1S/C6H3ClF2O/c7-5-4(10)2-1-3(8)6(5)9/h1-2,10H
• InChIKey: KVRNOHNVBCQESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4-difluorophenol
• IUPAC Traditional name: 2-chloro-3,4-difluorophenol
• Synonyms: 2-Chloro-3,4-difluorophenol

Database IDs

• PubChem SID: 162105151
• PubChem CID: 45933665

CALCULATED PROPERTIES

• Acid pKa: 7.0047164
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5458505
• LogD (pH = 7.4): 2.024725
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.48067 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant