4-bromo-3-fluorophenol

• ChemBase ID: 11738
• Molecular Formular: C6H4BrFO
• Molecular Mass: 190.9977632
• Monoisotopic Mass: 189.94295497
• SMILES: c1c(c(cc(c1)O)F)Br
• Canonical SMILES: Oc1ccc(c(c1)F)Br
• InChI: InChI=1S/C6H4BrFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
• InChIKey: MRQYTJXVULSNIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorophenol
• IUPAC Traditional name: 4-bromo-3-fluorophenol
• Synonyms: 4-Bromo-3-fluorophenol; 4-Bromo-3-fluorophenol; 4-溴-3-氟苯酚

Database IDs

• CAS Number: 121219-03-2
• MDL Number: MFCD00051907
• PubChem SID: 160975045
• PubChem CID: 2779153

CALCULATED PROPERTIES

• Acid pKa: 8.12783
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5801198
• LogD (pH = 7.4): 2.5071661
• Log P: 2.581135
• Molar Refractivity: 35.8781 cm^3
• Polarizability: 13.670995 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C; 71-73°C; 71-73°C
• Boiling Point: 96°C/2.8mm
• Hydrophobicity(logP): 2.782

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• 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: 95%; 97%; 98%