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| CAS No.: | 6968-22-5 |
|---|---|
| Name: | 3-Amino-4-nitrobenzoic acid |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C7H6N2O4 |
| Molecular Weight: | 182.136 |
| Synonyms: | 3-Amino-4-nitrobenzoicacid;NSC 20672; |
| Density: | 1.568 g/cm3 |
| Boiling Point: | 449.9 °C at 760 mmHg |
| Flash Point: | 225.9 °C |
| PSA: | 109.14000 |
| LogP: | 1.97960 |
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- Total:31 Page 1 of 1 1
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Specification
The 3-Amino-4-nitrobenzoic acid, with the CAS registry number 6968-22-5, is also known as Benzoic acid, 3-amino-4-nitro-. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. This chemical's molecular formula is C7H6N2O4 and molecular weight is 182.13. Its IUPAC name and systematic name are the same which is called 3-amino-4-nitrobenzoic acid.
Physical properties of 3-Amino-4-nitrobenzoic acid: (1)ACD/LogP: 1.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.18; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.67; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.681; (13)Molar Refractivity: 43.96 cm3; (14)Molar Volume: 116 cm3; (15)Surface Tension: 83.3 dyne/cm; (16)Density: 1.568 g/cm3; (17)Flash Point: 225.9 °C; (18)Enthalpy of Vaporization: 74.68 kJ/mol; (19)Boiling Point: 449.9 °C at 760 mmHg; (20)Vapour Pressure: 7E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)O)N)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)
(3)InChIKey: LYCCVBLUKJRDOF-UHFFFAOYSA-N