2-bromo-3,5-difluorophenol

• ChemBase ID: 100377
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: Oc1c(c(cc(c1)F)F)Br
• Canonical SMILES: Fc1cc(O)c(c(c1)F)Br
• InChI: InChI=1S/C6H3BrF2O/c7-6-4(9)1-3(8)2-5(6)10/h1-2,10H
• InChIKey: AGMQCXYWIMAOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-difluorophenol
• IUPAC Traditional name: 2-bromo-3,5-difluorophenol
• Synonyms: 2-Bromo-3,5-difluorophenol; 2-Bromo-3,5-difluorophenol; 2-溴-3,5-二氟苯酚

Database IDs

• CAS Number: 325486-43-9
• EC Number: None
• MDL Number: MFCD01861127
• PubChem SID: 162086914
• PubChem CID: 22144860

CALCULATED PROPERTIES

• Acid pKa: 6.2608523
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6549926
• LogD (pH = 7.4): 1.6006795
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.620136 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.529

Safety Information

• Storage Warning: Harmful/Irritant
• 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%; 98%