2,6-dichloro-4-fluorophenol

• ChemBase ID: 11895
• Molecular Formular: C6H3Cl2FO
• Molecular Mass: 180.9918232
• Monoisotopic Mass: 179.9544983
• SMILES: Oc1c(Cl)cc(cc1Cl)F
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3Cl2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
• InChIKey: BOJVIFKSTRCIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-fluorophenol
• IUPAC Traditional name: 2,6-dichloro-4-fluorophenol
• Synonyms: 2,6-Dichloro-4-fluorophenol; 2,6-Dichloro-4-fluorophenol 99%; 2,6-Dichloro-4-fluorophenol; 2,6-二氯-4-氟苯酚

Database IDs

• CAS Number: 392-71-2
• MDL Number: MFCD00010675
• Beilstein Number: 2046856
• PubChem SID: 160975202
• PubChem CID: 94950

CALCULATED PROPERTIES

• Acid pKa: 6.2657666
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9523237
• LogD (pH = 7.4): 1.8999805
• Log P: 3.0204718
• Molar Refractivity: 37.8649 cm^3
• Polarizability: 14.599747 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51°C; 49-51°C; 49-52°C
• Boiling Point: 142°C/100mm; 142°C/100mm
• Flash Point: 103°C; 103°C(217°F)

Safety Information

• Storage Warning: Harmful; IRRITANT, IRRITANT-HARMFUL
• 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: 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%; 98%