4-aminobenzene-1,2-dicarboxylic acid

• ChemBase ID: 87171
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: Nc1ccc(c(c1)C(=O)O)C(=O)O
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H7NO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: OXSANYRLJHSQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-aminobenzene-1,2-dicarboxylic acid
• Synonyms: 4-Aminobenzene-1,2-dicarboxylic acid; 4-Aminophthalic acid 98%; 4-Aminophthalic acid; 4-AMINO PHTHALIC ACID; 4-氨基苯二甲酸; 4-氨基邻苯二甲酸

Database IDs

• CAS Number: 5434-21-9
• EC Number: 226-596-4
• MDL Number: MFCD00013985
• Beilstein Number: 2723405
• PubChem SID: 162074287; 24874438
• PubChem CID: 72912

CALCULATED PROPERTIES

• Acid pKa: 3.662789
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5060521
• LogD (pH = 7.4): -4.1538916
• Log P: 0.30148232
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.255518 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 344 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H3-1,2-(CO2H)2

DETAILS

MP Biomedicals - 05214974

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 524716

Packaging
1, 5, 10 g in glass bottle