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Butanoic acid,2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl ester (39562-25-9)

Identification
Name:Butanoic acid,2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl ester
Synonyms:Isopropyl 2-(m-nitrobenzylidene)acetoacetate;
CAS:39562-25-9
Molecular Formula: C14H15NO5
Molecular Weight: 277.27
InChI: InChI=1/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3
Molecular Structure: (C14H15NO5) Isopropyl 2-(m-nitrobenzylidene)acetoacetate;
Properties
Density:1.229 g/cm3
Refractive index:1.564
Specification:

The CAS register number of Isopropyl 2-(3-nitrobenzylidene)acetoacetate is 39562-25-9. It also can be called as Butanoic acid,2-[(3-nitrophenyl)methylene]-3-oxo-, 1-methylethyl ester and the systematic name about this chemical is propan-2-yl (2E)-2-(3-nitrobenzylidene)-3-oxobutanoate. The molecular formula about this chemical is C14H15NO5 and molecular weight is 277.27.

Physical properties about Isopropyl 2-(3-nitrobenzylidene)acetoacetate are: (1)ACD/LogP: 2.46; (2)#H bond acceptors: 6; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 89.19Å2; (5)Index of Refraction: 1.564; (6)Molar Refractivity: 73.45 cm3; (7)Molar Volume: 225.5 cm3; (8)Polarizability: 29.12x10-24cm3; (9)Surface Tension: 46.1 dyne/cm; (10)Enthalpy of Vaporization: 65.64 kJ/mol; (11)Boiling Point: 404.9 °C at 760 mmHg; (12)Vapour Pressure: 9.11E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(\C=C(/C(=O)C)C(=O)OC(C)C)ccc1
(2)InChI: InChI=1/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
(3)InChIKey: KSZOTXZFYCRWQK-MDWZMJQEBP
(4)Std. InChI: InChI=1S/C14H15NO5/c1-9(2)20-14(17)13(10(3)16)8-11-5-4-6-12(7-11)15(18)19/h4-9H,1-3H3/b13-8+
(5)Std. InChIKey: KSZOTXZFYCRWQK-MDWZMJQESA-N

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