4-bromobenzene-1,3-dicarboxylic acid

• ChemBase ID: 87548
• Molecular Formular: C8H5BrO4
• Molecular Mass: 245.0269
• Monoisotopic Mass: 243.93712064
• SMILES: Brc1c(cc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: MSQIEZXCNYUWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-bromobenzene-1,3-dicarboxylic acid
• Synonyms: 4-Bromoisophthalic acid 97%; 4-Bromoisophthalic acid; 4-Bromoisophthalic acid; 4-Bromobenzene-1,3-dicarboxylic acid; 4-溴间苯二甲酸

Database IDs

• CAS Number: 6939-93-1
• EC Number: 230-078-3
• MDL Number: MFCD00002404
• Beilstein Number: 1959392
• PubChem SID: 24847206; 162074588
• PubChem CID: 81361

CALCULATED PROPERTIES

• Acid pKa: 2.9590397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8493614
• LogD (pH = 7.4): -4.5330276
• Log P: 2.0571642
• Molar Refractivity: 48.1932 cm^3
• Polarizability: 18.138987 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-302°C; 296-302°C; 297-299 °C(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 96%
• Linear Formula: BrC6H3-1,3-(CO2H)2

DETAILS

Sigma Aldrich - 115266

Packaging
5 g in glass bottle