4-bromo-3,5-difluorophenol

• ChemBase ID: 61625
• Molecular Formular: C6H3BrF2O
• Molecular Mass: 208.9882264
• Monoisotopic Mass: 207.93353316
• SMILES: c1(cc(c(c(c1)F)Br)F)O
• Canonical SMILES: Oc1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C6H3BrF2O/c7-6-4(8)1-3(10)2-5(6)9/h1-2,10H
• InChIKey: HHGOLZGZHXELSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-difluorophenol
• IUPAC Traditional name: 4-bromo-3,5-difluorophenol
• Synonyms: 4-Bromo-3,5-difluorophenol; 4-Bromo-3,5-difluorophenol; 4-溴-3,5-二氟苯酚

Database IDs

• CAS Number: 130191-91-2
• EC Number: None
• MDL Number: MFCD08062385
• PubChem SID: 162027366
• PubChem CID: 7172027

CALCULATED PROPERTIES

• Acid pKa: 7.1777215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7148767
• LogD (pH = 7.4): 2.3028536
• Log P: 2.723837
• Molar Refractivity: 36.0945 cm^3
• Polarizability: 13.619844 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-78°C; 73-77°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; Hygroscopic; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%; 99%