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Methyl 2-amino-3-nitrobenzoate

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Name

Methyl 2-amino-3-nitrobenzoate

EINECS 671-056-7
CAS No. 57113-91-4 Density 1.386 g/cm3
PSA 98.14000 LogP 2.06800
Solubility N/A Melting Point 97-98°C
Formula C8H8N2O4 Boiling Point 340.1 °C at 760 mmHg
Molecular Weight 198.178 Flash Point 159.5 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 57113-91-4 (Methyl 2-amino-3-nitrobenzoate) Hazard Symbols IrritantXi
Synonyms

Anthranilicacid, 3-nitro-, methyl ester (7CI);2-Amino-3-nitrobenzoic acid methyl ester;Methyl 2-Amino-3-nitrobenzoate;Methyl 3-nitroanthranilate;

Article Data 19

Methyl 2-amino-3-nitrobenzoate Specification

This chemical is called Methyl 2-amino-3-nitrobenzoate, and its CAS registry number is 57113-91-4. With the molecular formula of C8H8N2O4, its product categories are Drug Intermediates; Aromatics; Aromatic Esters; Benzoic Acid. Additionally, this chemical should be sealed in the cool and dry place.

Other characteristics of the Methyl 2-amino-3-nitrobenzoate can be summarised as followings: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 82.61; (6)ACD/BCF (pH 7.4): 82.61; (7)ACD/KOC (pH 5.5): 820.04; (8)ACD/KOC (pH 7.4): 820.04; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.36 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 48.8 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 19.34×10-24cm3; (17)Surface Tension: 59.8 dyne/cm; (18)Density: 1.386 g/cm3; (19)Flash Point: 159.5 °C; (20)Enthalpy of Vaporization: 58.36 kJ/mol; (21)Boiling Point: 340.1 °C at 760 mmHg; (22)Vapour Pressure: 8.82E-05 mmHg at 25°C.

Uses of this chemical: The 2,3-diamino-benzoic acid methyl ester could be obtained by the reactant of Methyl 2-amino-3-nitrobenzoate. This reaction needs the reagent of H2, and the solvent of methanol. The yield is 94 %. 

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=[N+]([O-])c1cccc(C(=O)OC)c1N
2.InChI:InChI=1/C8H8N2O4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,9H2,1H3
3.InChIKey: HDCLJQZLTMJECA-UHFFFAOYAN

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