2-bromo-5-fluorobenzoic acid

• ChemBase ID: 6887
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1(C(=O)O)c(ccc(c1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H4BrFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: OQBMJMJZMDBQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-5-fluorobenzoic acid
• Synonyms: 2-Bromo-5-fluorobenzoic acid; 2-Bromo-5-fluorobenzoic acid; 2-Bromo-5-fluorobenzoic acid 98%; 2-溴-5-氟苯甲酸

Database IDs

• CAS Number: 394-28-5; 214210-30-7
• MDL Number: MFCD00142874
• Beilstein Number: 2575978
• PubChem SID: 160970194; 24880104
• PubChem CID: 2778181

CALCULATED PROPERTIES

• Acid pKa: 2.9308903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.017153649
• LogD (pH = 7.4): -0.9399592
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.498839 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C; 154-157 °C(lit.); 154-157°C; 154-158°C; 16 - 18°C
• Hydrophobicity(logP): 2.373

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%; 98%; 98+%
• Linear Formula: C6H3Br(F)COOH

DETAILS

Sigma Aldrich - 563498

Packaging
1, 5 g in glass bottle