4-bromo-2,6-difluorophenol

• ChemBase ID: 6592
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: c1(cc(cc(c1O)F)Br)F
• Canonical SMILES: Brc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: GPRPSJPFAAGLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-difluorophenol
• IUPAC Traditional name: 4-bromo-2,6-difluorophenol
• Synonyms: 4-Bromo-2,6-difluorophenol; 4-Bromo-2,6-difluorophenol; 4-Bromo-2,6-difluorophenol 98%; 4-溴-2,6-二氟苯酚

Database IDs

• CAS Number: 104197-13-9
• MDL Number: MFCD00236213
• Beilstein Number: 8543473
• PubChem SID: 160969899
• PubChem CID: 2736292

CALCULATED PROPERTIES

• Acid pKa: 7.1173186
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.713579
• LogD (pH = 7.4): 2.2667282
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.608491 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39°CC; 50°C; ca 50°C

Safety Information

• Storage Warning: Harmfu/Irritant/Store under Argon; IRRITANT
• 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%; 98%