4-bromo-2-chloro-6-fluorophenol

• ChemBase ID: 6815
• Molecular Formular: C6H3BrClFO
• Molecular Mass: 225.4428232
• Monoisotopic Mass: 223.90398262
• SMILES: c1c(cc(c(c1F)O)Cl)Br
• Canonical SMILES: Brc1cc(F)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3BrClFO/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: QEYONPKSDTUPAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-6-fluorophenol
• IUPAC Traditional name: 4-bromo-2-chloro-6-fluorophenol
• Synonyms: 4-Bromo-2-chloro-6-fluorophenol; 4-Bromo-2-chloro-6-fluorophenol; 4-Bromo-2-chloro-6-fluorophenol 97%; 4-溴-2-氯-6-氟苯酚

Database IDs

• CAS Number: 161045-79-0
• MDL Number: MFCD01631476
• PubChem SID: 160970122
• PubChem CID: 2773270

CALCULATED PROPERTIES

• Acid pKa: 6.5859013
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1512458
• LogD (pH = 7.4): 2.3334198
• Log P: 3.1851797
• Molar Refractivity: 40.6829 cm^3
• Polarizability: 15.695136 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%