3-bromo-2-fluorobenzoic acid

• ChemBase ID: 6889
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1cc(c(c(c1)C(=O)O)F)Br
• Canonical SMILES: OC(=O)c1cccc(c1F)Br
• InChI: InChI=1S/C7H4BrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: UVKURTLVTLRSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorobenzoic acid
• IUPAC Traditional name: 3-bromo-2-fluorobenzoic acid
• Synonyms: 3-Bromo-2-fluorobenzoic acid; 3-Bromo-2-fluorobenzoic acid; 3-Bromo-2-fluorobenzoic acid 97+%; 3-Bromo-2-fluoro-benzoic acid; 3-溴-2-氟苯甲酸

Database IDs

• CAS Number: 161957-56-8
• MDL Number: MFCD00665763
• PubChem SID: 160970196
• PubChem CID: 2736313

CALCULATED PROPERTIES

• Acid pKa: 3.1664524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23354107
• LogD (pH = 7.4): -0.90887594
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.503705 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170°C; 168-170°C; 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• 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: P280G-P305+P351+P338

Product Information

• Purity: 97%