2-bromo-4-chloro-6-fluorophenol

• ChemBase ID: 296316
• Molecular Formular: C6H3BrClFO
• Molecular Mass: 225.4428232
• Monoisotopic Mass: 223.90398262
• SMILES: c1c(cc(c(c1F)O)Br)Cl
• Canonical SMILES: Clc1cc(F)c(c(c1)Br)O
• InChI: InChI=1S/C6H3BrClFO/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H
• InChIKey: VGDYUSDMWUDGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886499-88-3
• MDL Number: MFCD04115955
• PubChem SID: 180681847
• PubChem CID: 3838744

CALCULATED PROPERTIES

• Acid pKa: 6.627129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1542082
• LogD (pH = 7.4): 2.3666413
• Log P: 3.1851797
• Molar Refractivity: 40.6829 cm^3
• Polarizability: 15.679644 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5820

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%