2,5-dibromobenzoic acid

• ChemBase ID: 67482
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: C(=O)(c1c(ccc(c1)Br)Br)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzoic acid
• IUPAC Traditional name: 2,5-dibromobenzoic acid
• Synonyms: 2,5-Dibromobenzoic acid; 2,5-Dibromobenzoic acid; 2,5-二溴苯甲酸

Database IDs

• CAS Number: 610-71-9
• EC Number: 210-234-7
• MDL Number: MFCD00016494
• Beilstein Number: 1868193
• PubChem SID: 24873583; 162033217
• PubChem CID: 11891

CALCULATED PROPERTIES

• Acid pKa: 3.1090326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8060808
• LogD (pH = 7.4): -0.29179084
• Log P: 3.168334
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.740957 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C; 156-159 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DG6290000
• 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+%; 96%; 98%
• Linear Formula: Br2C6H3CO2H

DETAILS

MP Biomedicals - 05215670

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 516759

Packaging
5 g in glass bottle