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140380-55-8

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Basic Information
CAS No.: 140380-55-8
Name: 2-AMINO-4,6-DINITROBENZOIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 140380-55-8 (2-AMINO-4,6-DINITROBENZOIC ACID)
Formula: C7H5N3O6
Molecular Weight: 227.133
Synonyms: 2-Amino-4,6-dinitrobenzoic acid;6-Amino-2,4-dinitrobenzoic acid;
Density: 1.775 g/cm3
Melting Point: 264-265℃
Boiling Point: 494.1 °C at 760 mmHg
Flash Point: 252.6 °C
PSA: 154.96000
LogP: 2.41100
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Specification

The Benzoic acid, 2-amino-4,6-dinitro-, with the CAS registry number 140380-55-8, is also known as 6-Amino-2,4-dinitrobenzoic acid. It belongs to the product category of API intermediates. This chemical's molecular formula is C7H5N3O6 and molecular weight is 227.13. What's more, its systematic name is 2-amino-4,6-dinitrobenzoic acid.

Physical properties of Benzoic acid, 2-amino-4,6-dinitro- are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -0.94; (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: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 121.18 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 50.51 cm3; (15)Molar Volume: 127.9 cm3; (16)Polarizability: 20.02×10-24cm3; (17)Surface Tension: 101.6 dyne/cm; (18)Density: 1.775 g/cm3; (19)Flash Point: 252.6 °C; (20)Enthalpy of Vaporization: 80.19 kJ/mol; (21)Boiling Point: 494.1 °C at 760 mmHg; (22)Vapour Pressure: 1.4E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)N)[N+](=O)[O-]
(2)InChI: InChI=1S/C7H5N3O6/c8-4-1-3(9(13)14)2-5(10(15)16)6(4)7(11)12/h1-2H,8H2,(H,11,12)
(3)InChIKey: OBJZCQXAXGNLGZ-UHFFFAOYSA-N