4-bromo-3-fluorobenzoic acid

• ChemBase ID: 6892
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1c(c(cc(c1)C(=O)O)F)Br
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: RMYOGXPGIDWJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzoic acid
• IUPAC Traditional name: 4-bromo-3-fluorobenzoic acid
• Synonyms: 4-Bromo-3-fluorobenzoic acid; 4-Bromo-3-fluorobenzoic acid; 4-Bromo-3-fluorobenzoic acid 98%; 4-溴-3-氟苯甲酸

Database IDs

• CAS Number: 153556-42-4
• MDL Number: MFCD00672932
• PubChem SID: 160970199
• PubChem CID: 2773341

CALCULATED PROPERTIES

• Acid pKa: 3.7252507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7678725
• LogD (pH = 7.4): -0.7528401
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.502356 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-209°C; 209 - 211°C; 209-212°C; 210-213°C
• Hydrophobicity(logP): 2.99

Safety Information

• Storage Warning: IRRITANT; 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: 95%; 97%; 98%; 98+%