4-bromobenzene-1,2-dicarboxylic acid

• ChemBase ID: 69810
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: C(=O)(c1c(C(=O)O)cc(cc1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5BrO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: AZXKGUVDIORSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-bromobenzene-1,2-dicarboxylic acid
• Synonyms: 4-Bromophthalic acid; 4-Bromophthalic acid; 4-Bromobenzene-1,2-dicarboxylic acid; 4-Bromophthalic acid 98%; 4-Bromophthalic acid; 4-溴邻苯二甲酸

Database IDs

• CAS Number: 6968-28-1
• EC Number: 230-183-4
• MDL Number: MFCD00043538
• Beilstein Number: 1959086
• PubChem SID: 162035535
• PubChem CID: 81428

CALCULATED PROPERTIES

• Acid pKa: 2.8389318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90346014
• LogD (pH = 7.4): -3.4271207
• Log P: 2.0571642
• Molar Refractivity: 48.1932 cm^3
• Polarizability: 18.139086 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C; 162-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95+%; 97%; 98%