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| CAS No.: | 87594-59-0 |
|---|---|
| Name: | 4-Carbamoyl-3-nitrobenzoic acid |
| Molecular Structure: | |
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| Formula: | C8H6N2O5 |
| Molecular Weight: | 210.146 |
| Synonyms: | 3-Nitroterephthalamicacid;4-(Aminocarbonyl)-3-nitrobenzoic acid; |
| Density: | 1.585 g/cm3 |
| Boiling Point: | 404 °C at 760 mmHg |
| Flash Point: | 198.1 °C |
| PSA: | 126.21000 |
| LogP: | 1.61540 |
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Specification
The 4-Carbamoyl-3-nitrobenzoic acid, with the CAS registry number 87594-59-0, is also called benzoic acid, 4-(aminocarbonyl)-3-nitro-. It may cause slight water pollution, so you should not discharge it to the environment directly. What's more, it should be stored in dry and cool environment, and avoid contact with oxide. The molecular formula of the chemical is C8H6N2O5.
The characteristics of 4-Carbamoyl-3-nitrobenzoic acid are as followings: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.87; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 92.43 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 48.65 cm3; (15)Molar Volume: 132.5 cm3; (16)Polarizability: 19.28×10-24cm3; (17)Surface Tension: 82.4 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 198.1 °C; (20)Enthalpy of Vaporization: 69.11 kJ/mol; (21)Boiling Point: 404 °C at 760 mmHg; (22)Vapour Pressure: 2.98E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1C(=O)N)C(=O)O
(2)InChI: InChI=1/C8H6N2O5/c9-7(11)5-2-1-4(8(12)13)3-6(5)10(14)15/h1-3H,(H2,9,11)(H,12,13)
(3)InChIKey: LKPGLAHLFCDSNK-UHFFFAOYAP