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Basic Information
CAS No.: 36847-90-2
Name: 4-(3-NITROANILINO)-4-OXOBUT-2-ENOIC ACID
Molecular Structure:
Molecular Structure of 36847-90-2 (4-(3-NITROANILINO)-4-OXOBUT-2-ENOIC ACID)
Formula: C10H8N2O5
Molecular Weight: 236.184
Synonyms: (2E)-4-[(3-nitrophenyl)amino]-4-oxobut-2-enoic acid;2-butenoic acid, 4-[(3-nitrophenyl)amino]-4-oxo-, (2E)-;
Density: 1.517 g/cm3
Melting Point: 196 °C
Boiling Point: 508.9 °C at 760 mmHg
Flash Point: 261.6 °C
PSA: 112.22000
LogP: 1.77030
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Specification

The 2-Butenoic acid,4-[(3-nitrophenyl)amino]-4-oxo-, with the CAS registry number 36847-90-2, has the systematic name of (2E)-4-[(3-nitrophenyl)amino]-4-oxobut-2-enoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H8N2O5.

The characteristics of 2-Butenoic acid,4-[(3-nitrophenyl)amino]-4-oxo- are as followings: (1)ACD/LogP: 1.70; (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: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 92.43 Å2; (11)Index of Refraction: 1.667; (12)Molar Refractivity: 57.95 cm3; (13)Molar Volume: 155.6 cm3; (14)Polarizability: 22.97×10-24cm3; (15)Surface Tension: 73.1 dyne/cm; (16)Density: 1.517 g/cm3; (17)Flash Point: 261.6 °C; (18)Enthalpy of Vaporization: 82.05 kJ/mol; (19)Boiling Point: 508.9 °C at 760 mmHg; (20)Vapour Pressure: 3.53E-11 mmHg at 25°C. 
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1cccc(c1)[N+]([O-])=O)\C=C\C(=O)O
(2)InChI: InChI=1/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)/b5-4+
(3)InChIKey: MZRKEXUFISGDKS-SNAWJCMRBY