2-chloro-3,6-difluorophenol

• ChemBase ID: 7289
• Molecular Formular: C6H3ClF2O
• Molecular Mass: 164.5372264
• Monoisotopic Mass: 163.98404884
• SMILES: c1cc(c(c(c1F)O)Cl)F
• Canonical SMILES: Fc1ccc(c(c1Cl)O)F
• InChI: InChI=1S/C6H3ClF2O/c7-5-3(8)1-2-4(9)6(5)10/h1-2,10H
• InChIKey: IXIZSAAJTPZUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261762-50-9
• MDL Number: MFCD01631450
• PubChem SID: 160970596
• PubChem CID: 2773561

CALCULATED PROPERTIES

• Acid pKa: 6.203831
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.481561
• LogD (pH = 7.4): 1.395987
• Log P: 2.559129
• Molar Refractivity: 33.2765 cm^3
• Polarizability: 12.483343 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°C; 52-56°C

Safety Information

• Storage Warning: CORROSIVE; Irritant
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34-51/53; 22-37/38-41
• Safety Statements: 26-36/37/39-45-61; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318-H411-H401; H302-H315-H318-H335
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97+%
• Empirical Formula (Hill Notation): C6H3ClF2O