2-bromo-4-fluorobenzoic acid

• ChemBase ID: 6886
• Molecular Formular: C7H4BrFO2
• Molecular Mass: 219.0078632
• Monoisotopic Mass: 217.93786959
• SMILES: O=C(O)c1c(cc(cc1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1006-41-3
• EC Number: 000-000-0
• MDL Number: MFCD00055370
• Beilstein Number: 2614292
• PubChem SID: 160970193; 24862867
• PubChem CID: 1268169

CALCULATED PROPERTIES

• Acid pKa: 3.3997245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4544458
• LogD (pH = 7.4): -0.86070204
• Log P: 2.5422833
• Molar Refractivity: 41.1534 cm^3
• Polarizability: 15.498377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 167-169°C; 167-169°C; 172-176 °C(lit.); 173-174°C
• Hydrophobicity(logP): 2.373

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(F)CO2H

DETAILS

Sigma Aldrich - 367931

Packaging
1, 5 g in glass bottle