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54002-31-2

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Basic Information
CAS No.: 54002-31-2
Name: 5-(ACETYLAMINO)-3-AMINO-2-NITRO-BENZOIC ACID
Molecular Structure:
Molecular Structure of 54002-31-2 (5-(ACETYLAMINO)-3-AMINO-2-NITRO-BENZOIC ACID)
Formula: C9H9N3O5
Molecular Weight: 239.188
Synonyms: 5-(Acetylamino)-3-amino-2-nitrobenzoic acid;5-(Acetylamino)-3-amino-2-nitro-benzoic acid;
Density: 1.603 g/cm3
Boiling Point: 594.4 °C at 760 mmHg
Flash Point: 313.3 °C
PSA: 138.24000
LogP: 2.01100
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Specification

The Benzoic acid,5-(acetylamino)-3-amino-2-nitro-, with the CAS registry number 54002-31-2, is also known as 5-(Acetylamino)-3-amino-2-nitro-benzoic acid. This chemical's molecular formula is C9H9N3O5 and molecular weight is 239.18. What's more, its systematic name is 5-(Acetylamino)-3-amino-2-nitrobenzoic acid. 

Physical properties of Benzoic acid,5-(acetylamino)-3-amino-2-nitro- are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 8; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 138.24 Å2; (11)Index of Refraction: 1.709; (12)Molar Refractivity: 58.23 cm3; (13)Molar Volume: 149.1 cm3; (14)Polarizability: 23.08×10-24 cm3; (15)Surface Tension: 86.1 dyne/cm; (16)Density: 1.603 g/cm3; (17)Flash Point: 313.3 °C; (18)Enthalpy of Vaporization: 93.18 kJ/mol; (19)Boiling Point: 594.4 °C at 760 mmHg; (20)Vapour Pressure: 5.64E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cc(cc1N)NC(C)=O)C(O)=O
(2)InChI: InChI=1/C9H9N3O5/c1-4(13)11-5-2-6(9(14)15)8(12(16)17)7(10)3-5/h2-3H,10H2,1H3,(H,11,13)(H,14,15)
(3)InChIKey: MUMKZTDIVDHANZ-UHFFFAOYSA-N