2-chloro-4,6-difluorophenol

• ChemBase ID: 97398
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: Oc1c(cc(cc1F)F)Cl
• Canonical SMILES: Fc1cc(F)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3ClF2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
• InChIKey: BIMMYORCXVUELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-difluorophenol
• IUPAC Traditional name: 2-chloro-4,6-difluorophenol
• Synonyms: 2-Chloro-4,6-difluorophenol

Database IDs

• MDL Number: MFCD11501032
• PubChem SID: 162084006
• PubChem CID: 22599674

CALCULATED PROPERTIES

• Acid pKa: 6.778117
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5370169
• LogD (pH = 7.4): 1.8595399
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.46331 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant