5-bromobenzene-1,3-dicarboxylic acid

• ChemBase ID: 78489
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: O=C(c1cc(cc(c1)Br)C(=O)O)O
• Canonical SMILES: Brc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: JATKASGNRMGFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromobenzene-1,3-dicarboxylic acid; 1,4-dibromo-2-fluoro-5-nitrobenzene
• IUPAC Traditional name: 5-bromobenzene-1,3-dicarboxylic acid; 1,4-dibromo-2-fluoro-5-nitrobenzene
• Synonyms: 5-bromo-1,3-benzenedicarboxylic acid; 5-Bromobenzene-1,3-dicarboxylic acid; 5-Bromoisophthalic acid; 5-Bromo-1,3-benzenedicarboxylic acid; 5-Bromo-1,3-benzenedicarbonic acid; 5-Bromoisophthalic acid; 5-Bromoisophthalic acid; 1,4-Dibromo-2-fluoro-5-nitrobenzene; 5-溴异间苯二甲酸; 5-溴-1,3-苯二甲酸; 5-溴基异萘酸; 5-溴基异萘酸

Database IDs

• CAS Number: 23351-91-9; 366496-33-5
• MDL Number: MFCD00152019
• PubChem SID: 162043255
• PubChem CID: 90073

CALCULATED PROPERTIES

• Acid pKa: 3.4071162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3086003
• LogD (pH = 7.4): -4.388474
• Log P: 2.0571642
• Molar Refractivity: 48.1932 cm^3
• Polarizability: 18.136518 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-275 °C; 276-278°C; 280-286°C

Safety Information

• Storage Warning: Irritant
• 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
• Safety Statements: 26-37; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338; P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H5BrO4

DETAILS

Sigma Aldrich - 711217

Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of manganese(II) bromoisophthalate bis(pyridyl)ethane coordination polymer1
• Preparation of nickel(II) and cobalt(II) bromoisophthalate coordination polymers2
• Preparation of copper bromoisophthalate bis(triazolyl)butane coordination polymer3
• Preparation of cesium isophthalate crown ether complexes4
• Hydrothermal preparation of zinc and cadmium bromoisophthalate polymeric complexes with dipyridyl-type coligands5