5-bromo-2,3-difluorophenol

• ChemBase ID: 6514
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: c1(cc(c(c(c1)O)F)F)Br
• Canonical SMILES: Brc1cc(O)c(c(c1)F)F
• InChI: InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(9)5(10)2-3/h1-2,10H
• InChIKey: QAHCQGXGAYRHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-difluorophenol
• IUPAC Traditional name: 5-bromo-2,3-difluorophenol
• Synonyms: 5-Bromo-2,3-difluorophenol; 3-Bromo-5,6-difluorophenol; 5-Bromo-2,3-difluorophenol; 5-Bromo-2,3-difluoro-1-hydroxybenzene; 5-Bromo-2,3-difluorophenol 97%; 5-溴-2,3-二氟苯酚

Database IDs

• CAS Number: 186590-26-1
• EC Number: 000-000-0
• MDL Number: MFCD01631350
• Beilstein Number: 8831044
• PubChem SID: 160969821
• PubChem CID: 2773307

CALCULATED PROPERTIES

• Acid pKa: 6.9445868
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7086425
• LogD (pH = 7.4): 2.1485057
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.606566 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.538; 1.5380

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: false; 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%