2-bromo-6-chloro-4-fluorophenol

• ChemBase ID: 296302
• Molecular Formular: C6H3BrClFO
• Molecular Mass: 225.4428232
• Monoisotopic Mass: 223.90398262
• SMILES: c1c(cc(c(c1Cl)O)Br)F
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Br)O
• InChI: InChI=1S/C6H3BrClFO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
• InChIKey: CRWILTIFGXJONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-chloro-4-fluorophenol
• IUPAC Traditional name: 2-bromo-6-chloro-4-fluorophenol
• Synonyms: 2-Bromo-6-chloro-4-fluorophenol; 2-溴-6-氯-4-氟苯酚

Database IDs

• MDL Number: MFCD04115954
• PubChem SID: 180681833
• PubChem CID: 3818635

CALCULATED PROPERTIES

• Acid pKa: 6.3760233
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1313846
• LogD (pH = 7.4): 2.1562634
• Log P: 3.1851797
• Molar Refractivity: 40.6829 cm^3
• Polarizability: 15.701565 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%