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Cas Database |
| Name |
3,4-Diaminobenzoic acid |
EINECS | 210-577-2 |
| CAS No. | 619-05-6 | Density | 1.428 g/cm3 |
| PSA | 89.34000 | LogP | 1.71160 |
| Solubility | Soluble in water (2.2 mg/ml at 20°C), DMF, and methanol (10 mg/ml). | Melting Point |
215-218 °C |
| Formula | C7H8N2O2 | Boiling Point | 411.8 °C at 760 mmHg |
| Molecular Weight | 152.153 | Flash Point | 202.9 °C |
| Transport Information | N/A | Appearance | brown powder |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
4-Carboxy-1,2-diaminobenzene;4-Carboxy-o-phenylenediamine; |
Article Data | 27 |
3,4-Diaminobenzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate In water at 40℃; for 2h; chemoselective reaction; | 95% |
| With hydrazine hydrate In ethanol at 20℃; for 0.25h; Sonication; | 94% |
| With hydrazine hydrate In ethanol at 70℃; for 0.166667h; | 94% |
| With hydrazine hydrate In ethanol at 70℃; for 0.266667h; | 89% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin | 73.5% |
| With ethanol; nickel Hydrogenation; | |
| With hydrogenchloride; tin |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin | |
| With hydrogenchloride; tin(ll) chloride |
- 619-05-6
3,4-diaminobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; tin(ll) chloride |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous hydrochloric acid 2: tin; hydrochloric acid View Scheme | |
| Multi-step reaction with 2 steps 1: alcohol; hydrochloric acid 2: aluminium; diluted NaOH-solution View Scheme |
- 100949-13-1
4-nitro-3-(N'-nitro-ureido)-benzoic acid
- 619-05-6
3,4-diaminobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: water 2: tin; hydrochloric acid View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous NH3 / 170 °C 2: Raney nickel; ethanol / Hydrogenation View Scheme |
3,4-Diaminobenzoic acid Specification
The IUPAC name of this product is 3,4-diaminobenzoic acid . With the CAS registry number 619-05-6, it is also named as Benzoic acid, 3,4-diamino- . The product's categories are aromatic carboxylic acids, amides, anilides, anhydrides & salts; organic acids; peptide synthesis; unnatural amino acid derivatives.
The 3,4-Diaminobenzoic acid is brown powder which is mainly used as dyes, pesticides and pharmaceutical intermediates. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
This product can be used in the preparation of other chemicals. For example: 1. It reacts with 1-isothiocyanato-3-butanone to get 4a-methyl-1-thioxo-1,2,3,4,4a,5-hexahydro-benzo[4,5]imidazo[1,2-c]pyrimidine-8-carboxylic acid .
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2. It also can react with 4-cyano-benzoyl chloride to obtain 2-(4-cyano-phenyl)-1H-benzoimidazole-5-carboxylic .
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The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.12 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): -0.45 ; (4)ACD/LogD (pH 7.4): -2.14 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 7.39 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 4 ; (10)#H bond donors: 5 ; (11)#Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.71 ; (13)Molar Refractivity: 41.65 cm3 ; (14)Molar Volume: 106.5 cm3 ; (15)Polarizability: 16.51×10-24 cm3 ; (16)Surface Tension: 82.5 dyne/cm ; (17)Enthalpy of Vaporization: 70.05 kJ/mol ; (18)Vapour Pressure: 1.61E-07 mmHg at 25°C ; (19)Rotatable Bond Count: 1 ; (20)Tautomer Count: 8 ; (21)Exact Mass: 152.058578 ; (22)MonoIsotopic Mass: 152.058578 ; (23)Topological Polar Surface Area: 89.3 ; (24)Heavy Atom Count: 11.
People can use the following data to convert to the molecule structure. SMILES: O=C(O)c1cc(N)c(N)cc1; InChI: InChI=1/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11); InChIKey: HEMGYNNCNNODNX-UHFFFAOYAH. 3,4-Diaminobenzoic acid has many suppliers, such as Epochem Co., Ltd..
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