2-aminobenzene-1,4-dicarboxylic acid

• ChemBase ID: 87173
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: Nc1c(ccc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
• InChIKey: GPNNOCMCNFXRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-aminobenzene-1,4-dicarboxylic acid
• Synonyms: 2-Aminobenzene-1,4-dicarboxylic acid; 2,5-Dicarboxyaniline; 2-Aminoterephthalic acid; 2-Aminoterephthalic acid; Aminoterephthalic acid; 2-氨基对苯二甲酸; 2-氨基对苯二酸

Database IDs

• CAS Number: 10312-55-7
• MDL Number: MFCD00134536
• Beilstein Number: 2805625
• PubChem SID: 162074289; 24863787
• PubChem CID: 2724822

CALCULATED PROPERTIES

• Acid pKa: 4.033044
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.84909743
• LogD (pH = 7.4): -4.199667
• Log P: 1.1094856
• Molar Refractivity: 45.2708 cm^3
• Polarizability: 16.255089 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; 324 °C (dec.)(lit.); 324(dec.)°C

Safety Information

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

Product Information

• Purity: ≥98.0% (T); 98%; 99%
• Grade: purum
• Linear Formula: H2NC6H3-1,4-(CO2H)2

DETAILS

Sigma Aldrich - 381071

Packaging
25 g in poly bottle