2-bromobenzene-1,4-dicarboxylic acid

• ChemBase ID: 92634
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: O=C(c1c(cc(cc1)C(=O)O)Br)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: QPBGNSFASPVGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-bromobenzene-1,4-dicarboxylic acid
• Synonyms: 2-Bromoterephthalic Acid; 2-Bromoterephthalic acid; 2-Bromobenzene-1,4-dicarboxylic acid; 2-Bromoterephthalic acid 98+%; 2-溴对苯二甲酸; 2-溴对苯二酸

Database IDs

• CAS Number: 586-35-6
• EC Number: 209-572-8
• MDL Number: MFCD00002403
• Beilstein Number: 2616163
• PubChem SID: 24847207; 24851078; 162079332
• PubChem CID: 68513

CALCULATED PROPERTIES

• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.7185082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9456723
• LogD (pH = 7.4): -4.464589
• Log P: 2.0571642
• Molar Refractivity: 48.1932 cm^3
• Polarizability: 18.139736 Å^3

PROPERTIES

Physical Property

• Melting Point: ~300 °C; 295-297 °C(lit.); 295-297°C; 297-300°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-36-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥95.0% (T); 95%; 97%; 98%
• Grade: purum
• Linear Formula: BrC6H3-1,4-(CO2H)2

DETAILS

Sigma Aldrich - 115274

Packaging
25 g in poly bottle
5 g in glass bottle