3,4-diaminobenzoic acid

• ChemBase ID: 69588
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=O)(c1cc(c(cc1)N)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)
• InChIKey: HEMGYNNCNNODNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diaminobenzoic acid
• IUPAC Traditional name: benzoic acid, 3,4-diamino-
• Synonyms: 3,4-Diaminobenzoic acid; 3,4-Diaminobenzoic acid; 4-Carboxybenzene-1,2-diamine; 4-Carboxyphenylene-1,2-diamine; 3,4-二氨基苯甲酸

Database IDs

• CAS Number: 619-05-6
• EC Number: 210-577-2
• MDL Number: MFCD00007726
• Beilstein Number: 775892
• PubChem SID: 162035314; 24859672; 24893391
• PubChem CID: 69263

CALCULATED PROPERTIES

• Acid pKa: 5.4347377
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3725459
• LogD (pH = 7.4): -1.9946886
• Log P: -0.027023183
• Molar Refractivity: 42.715 cm^3
• Polarizability: 14.968239 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °C (dec.)(lit.); 208-210(dec.)°C; ca 210°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: ≥90% (NT); 94%; 95+%; 97%
• Grade: technical
• Linear Formula: (H2N)2C6H3CO2H

DETAILS

MP Biomedicals - 02150827

Brown crystals
Used in the spectrophotometric determination of platinum.

MP Biomedicals - 05210704

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D12600

Packaging
25, 100 g in poly bottle
5 g in glass bottle
Application
Undergoes cyclocondensations to form, for example, quinoxalines1 and benzimidazoles.2

REFERENCES

• Anal. Chem. , 38 : 1218 (1966).