2-bromo-3-fluorobenzoic acid

• ChemBase ID: 6885
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1cc(c(c(c1)C(=O)O)Br)F
• Canonical SMILES: OC(=O)c1cccc(c1Br)F
• InChI: InChI=1S/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
• InChIKey: KQRCBMPPEPNNDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-3-fluorobenzoic acid
• Synonyms: 2-Bromo-3-fluorobenzoic acid; 2-Bromo-3-fluorobenzoic acid; 2-Bromo-3-fluorobenzoic acid 98%; 2-溴-3-氟苯甲酸

Database IDs

• CAS Number: 132715-69-6
• MDL Number: MFCD01569398
• PubChem SID: 160970192
• PubChem CID: 302622

CALCULATED PROPERTIES

• Acid pKa: 2.923112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.010170294
• LogD (pH = 7.4): -0.9407543
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.505184 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 158-160°C

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: 96%; 98%