3-bromo-5-fluorobenzoic acid

• ChemBase ID: 6891
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1(cc(cc(c1)C(=O)O)Br)F
• Canonical SMILES: Fc1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4BrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: KLSLJMGWUPAQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluorobenzoic acid
• IUPAC Traditional name: 3-bromo-5-fluorobenzoic acid
• Synonyms: 3-Bromo-5-fluorobenzoic acid; 3-Fluoro-5-bromobenzoic acid; 3-Bromo-5-fluorobenzoic acid 98%; 3-Bromo-5-fluorobenzoic acid; 3-溴-5-氟苯甲酸

Database IDs

• CAS Number: 176548-70-2
• MDL Number: MFCD01569540
• PubChem SID: 160970198
• PubChem CID: 2773339

CALCULATED PROPERTIES

• Acid pKa: 3.6164813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6628271
• LogD (pH = 7.4): -0.7949336
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.496402 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C; 140-142°C; 141-145°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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%