2,6-dichloro-3,5-difluorophenol

• ChemBase ID: 10588
• Molecular Formular: C6H2Cl2F2O
• Molecular Mass: 198.9822864
• Monoisotopic Mass: 197.94507648
• SMILES: c1(cc(c(c(c1Cl)O)Cl)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1Cl)O)Cl
• InChI: InChI=1S/C6H2Cl2F2O/c7-4-2(9)1-3(10)5(8)6(4)11/h1,11H
• InChIKey: RBVUEUWRQAOTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3,5-difluorophenol
• IUPAC Traditional name: 2,6-dichloro-3,5-difluorophenol
• Synonyms: 2,6-Dichloro-3,5-difluorophenol

Database IDs

• CAS Number: 63418-08-6
• MDL Number: MFCD03424471
• PubChem SID: 160973895
• PubChem CID: 2782507

CALCULATED PROPERTIES

• Acid pKa: 4.872223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4605868
• LogD (pH = 7.4): 1.2558714
• Log P: 3.1631737
• Molar Refractivity: 38.0813 cm^3
• Polarizability: 14.522727 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C
• Refractive Index: 1.531; 1.5310

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false