2-bromo-6-fluorobenzoic acid

• ChemBase ID: 6888
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1ccc(c(c1F)C(=O)O)Br
• Canonical SMILES: OC(=O)c1c(F)cccc1Br
• InChI: InChI=1S/C7H4BrFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
• InChIKey: MDAZJVAIZVUWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-6-fluorobenzoic acid
• Synonyms: 2-Bromo-6-fluorobenzoic acid; 6-Bromo-2-fluorobenzoic acid; 2-Bromo-6-fluorobenzoic acid; 2-Fluoro-6-bromobenzoic acid

Database IDs

• CAS Number: 2252-37-1
• MDL Number: MFCD01569539
• PubChem SID: 160970195
• PubChem CID: 302621

CALCULATED PROPERTIES

• Acid pKa: 2.4723105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.366909
• LogD (pH = 7.4): -0.9701669
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.500201 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C; 154-156°C; 154-158 °C
• Hydrophobicity(logP): 1.98

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrFO2

DETAILS

Sigma Aldrich - 738239

Packaging
1 g in glass bottle