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5398-48-1

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Basic Information
CAS No.: 5398-48-1
Name: 4-{[2-(6-nitro-1,3-benzothiazol-2-yl)hydrazino]methylidene}cyclohexa-2,5-dien-1-one
Molecular Structure:
Molecular Structure of 5398-48-1 (4-{[2-(6-nitro-1,3-benzothiazol-2-yl)hydrazino]methylidene}cyclohexa-2,5-dien-1-one)
Formula: C14H10N4O3S
Molecular Weight: 314.324
Synonyms: Benzaldehyde,p-hydroxy-, (6-nitro-2-benzothiazolyl)hydrazone (8CI);NSC 4475;
Density: 1.64 g/cm3
Boiling Point: 529.5 °C at 760mmHg
Flash Point: 274 °C
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Specification

The Benzaldehyde, p-hydroxy-, 6-nitro-2-benzothiazolylhydrazone is an organic compound with the molecular formula C14H10N4O3S. The IUPAC name of this product is 4-[[2-(6-nitro-1,3-benzothiazol-2-yl)hydrazinyl]methylidene]cyclohexa-2,5-dien-1-one. And the CAS registry number is 5398-48-1. In addition, the price of this chemical changes with the market.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.35; (6)ACD/BCF (pH 7.4): 12.35; (7)ACD/KOC (pH 5.5): 210.44; (8)ACD/KOC (pH 7.4): 210.45; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.868; (13)Molar Refractivity: 86.89 cm3; (14)Molar Volume: 191.5 cm3; (15)Polarizability: 34.44×10-24 cm3; (16)Surface Tension: 108.1 dyne/cm; (17)Enthalpy of Vaporization: 80.46 kJ/mol; (18)Vapour Pressure: 2.68E-11 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 8; (21)Exact Mass: 314.047361; (22)MonoIsotopic Mass: 314.047361; (23)Topological Polar Surface Area: 128; (24)Heavy Atom Count: 22; (25)Complexity: 537.

People can use the following data to convert to the molecule structure. 
1. SMILES: [O-][N+](=O)c1ccc2nc(sc2c1)NN\C=C3/C=C\C(=O)\C=C3;
2. InChI: InChI=1/C14H10N4O3S/c19-11-4-1-9(2-5-11)8-15-17-14-16-12-6-3-10(18(20)21)7-13(12)22-14/h1-8,15H,(H,16,17).