2,5-diaminobenzene-1,4-dicarboxylic acid

• ChemBase ID: 142911
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1c(c(cc(c1N)C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc(N)c(cc1N)C(=O)O
• InChI: InChI=1S/C8H8N2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,9-10H2,(H,11,12)(H,13,14)
• InChIKey: WIOZZYWDYUOMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diaminobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,5-diaminobenzene-1,4-dicarboxylic acid
• Synonyms: H2DATA; 2,5-Diaminoterephthalic acid; 2,5-二氨基对苯二甲酸

Database IDs

• CAS Number: 945-30-2
• MDL Number: MFCD00464161
• PubChem SID: 162237137
• PubChem CID: 816761

CALCULATED PROPERTIES

• Acid pKa: 2.6099567
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.29024947
• LogD (pH = 7.4): -3.218996
• Log P: 0.9305597
• Molar Refractivity: 49.9712 cm^3
• Polarizability: 17.428492 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C8H8N2O4

DETAILS

Sigma Aldrich - 717312

Packaging
500 mg in glass bottle
Protocols & Applications
Selected Applications of MOFs in Sustainable Energy Technologies
Metal Organic Framework Linkers Technology Spotlight