4-chloro-2,6-difluorophenol

• ChemBase ID: 98467
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: Oc1c(cc(cc1F)Cl)F
• Canonical SMILES: Clc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C6H3ClF2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: BVXYFECYLILSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-difluorophenol
• IUPAC Traditional name: 4-chloro-2,6-difluorophenol
• Synonyms: 4-Chloro-2,6-difluorophenol; 4-Chloro-2,6-difluorophenol; 4-Chloro-2,6-difluorophenol 97%; 4-氯-2,6-二氟苯酚

Database IDs

• CAS Number: 164790-68-5
• EC Number: None
• MDL Number: MFCD06660242
• PubChem SID: 162084893
• PubChem CID: 17750691

CALCULATED PROPERTIES

• Acid pKa: 7.0714855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5477452
• LogD (pH = 7.4): 2.0722904
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.441098 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: 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%