3,6-dichloro-2-fluorophenol

• ChemBase ID: 297098
• Molecular Formular: C6H3Cl2FO
• Molecular Mass: 180.9918232
• Monoisotopic Mass: 179.9544983
• SMILES: c1cc(c(c(c1Cl)O)F)Cl
• Canonical SMILES: Clc1ccc(c(c1F)O)Cl
• InChI: InChI=1S/C6H3Cl2FO/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
• InChIKey: BBXJSLMPYFSGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-fluorophenol
• IUPAC Traditional name: 3,6-dichloro-2-fluorophenol
• Synonyms: 3,6-Dichloro-2-fluorophenol; 3,6-二氯-2-氟苯酚, JRD

Database IDs

• MDL Number: MFCD09025387
• PubChem SID: 180682629
• PubChem CID: 46737553

CALCULATED PROPERTIES

• Acid pKa: 6.3787475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9670706
• LogD (pH = 7.4): 1.9995219
• Log P: 3.0204718
• Molar Refractivity: 37.8649 cm^3
• Polarizability: 14.59949 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• 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; GHS07; GHS09
• GHS Hazard statements: H314-H318-H302-H312-H411-H401
• GHS Precautionary statements: P280-P273-P305+P351+P338-P309-P310

Product Information

• Purity: 97%