3-chloro-2,6-difluorophenol

• ChemBase ID: 7067
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: c1cc(c(c(c1F)O)F)Cl
• Canonical SMILES: Fc1ccc(c(c1O)F)Cl
• InChI: InChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• InChIKey: CCLYWHXHYLQWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-difluorophenol
• IUPAC Traditional name: 3-chloro-2,6-difluorophenol
• Synonyms: 3-Chloro-2,6-difluorophenol; 3-Chloro-2,6-difluorophenol 97%; 3-Chloro-2,6-difluorophenol; 3-氯-2,6-二氟苯酚

Database IDs

• CAS Number: 261762-51-0
• MDL Number: MFCD01631330
• PubChem SID: 160970374
• PubChem CID: 2773564

CALCULATED PROPERTIES

• Acid pKa: 6.916046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5429423
• LogD (pH = 7.4): 1.9647772
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.462881 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Hazard statements: H301-H311-H314-H318-H411-H401
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97+%