4-bromo-2-fluorobenzoic acid

• ChemBase ID: 6883
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: c1cc(cc(c1C(=O)O)F)Br
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: ZQQSRVPOAHYHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2-fluorobenzoic acid
• Synonyms: 4-Bromo-2-fluorobenzoic acid; 2-Fluoro-4-bromobenzoic acid; 4-Bromo-2-fluorobenzoic acid; 4-Bromo-2-fluorobenzoic acid 98%; 4-溴-2-氟苯甲酸

Database IDs

• CAS Number: 112704-79-7
• EC Number: 000-000-0
• MDL Number: MFCD00143263
• Beilstein Number: 6323931
• PubChem SID: 160970190; 24864450
• PubChem CID: 302681

CALCULATED PROPERTIES

• Acid pKa: 3.2735019
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3343118
• LogD (pH = 7.4): -0.88929623
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.497374 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 205-208°C; 210-213°C; 210-215°C; 211-215 °C(lit.)
• Hydrophobicity(logP): 2.663

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
• 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%; 97%; 98%
• Linear Formula: BrC6H3(F)COOH

DETAILS

Sigma Aldrich - 392383

Packaging
5 g in glass bottle