4-bromo-2,5-difluorophenol

• ChemBase ID: 99848
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: Oc1c(cc(c(c1)F)Br)F
• Canonical SMILES: Oc1cc(F)c(cc1F)Br
• InChI: InChI=1S/C6H3BrF2O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
• InChIKey: BYZMZJIWCQTYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluorophenol
• IUPAC Traditional name: 4-bromo-2,5-difluorophenol
• Synonyms: 1-Bromo-2,5-difluoro-4-hydroxybenzene; 4-Bromo-2,5-difluorophenol 98+%; 4-Bromo-2,5-difluorophenol; 4-溴-2,5-二氟苯酚

Database IDs

• CAS Number: 486424-36-6
• EC Number: None
• MDL Number: MFCD04973751
• PubChem SID: 162086095
• PubChem CID: 7018042

CALCULATED PROPERTIES

• Acid pKa: 7.018653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.710988
• LogD (pH = 7.4): 2.200364
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.614536 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: 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: 99%