4-Carbamoyl-3-nitrobenzoic acid supplier

Name
4-Carbamoyl-3-nitrobenzoic acid
EINECS
CAS No. 87594-59-0
Density 1.585 g/cm³
Solubility
Melting Point
Formula C₈H₆N₂O₅
Boiling Point 404 °C at 760 mmHg
Molecular Weight 210.146
Flash Point 198.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Nitroterephthalamicacid;4-(Aminocarbonyl)-3-nitrobenzoic acid;
PSA 126.21000
LogP 1.61540

4-Carbamoyl-3-nitrobenzoic acid 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

Product Name

4-Carbamoyl-3-nitrobenzoic acid

4-Carbamoyl-3-nitrobenzoic acid Specification

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