Molecule structure of 3-Nitro-1-vinylpyrazolecarboxylic acid (CAS NO.77492-93-4) :
IUPAC Name: 4-ethenyl-3-nitropyrazole-1-carboxylic acid
Molecular Weight: 183.1216 g/mol
Molecular Formula: C6H5N3O4
Density: 1.58 g/cm3
Boiling Point: 445.6 °C at 760 mmHg
Flash Point: 223.3 °C
Index of Refraction: 1.646
Molar Refractivity: 41.83 cm3
Molar Volume: 115.2 cm3
Polarizability: 16.58*10-24 cm3
Surface Tension: 70.9 dyne/cm
Enthalpy of Vaporization: 74.15 kJ/mol
Vapour Pressure: 1.01E-08 mmHg at 25 °C
XLogP3-AA: 1.1
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 1
Exact Mass: 183.028006
MonoIsotopic Mass: 183.028006
Topological Polar Surface Area: 98.3
Heavy Atom Count: 13
Complexity: 249
Canonical SMILES: C=CC1=CN(N=C1[N+](=O)[O-])C(=O)O
InChI: InChI=1S/C6H5N3O4/c1-2-4-3-8(6(10)11)7-5(4)9(12)13/h2-3H,1H2,(H,10,11)
InChIKey of 3-Nitro-1-vinylpyrazolecarboxylic acid (CAS NO.77492-93-4) : ODEIDDPIGPMSJU-UHFFFAOYSA-N
1. | mic-sat 100 nmol/L | ENMUDM Environmental Mutagenesis. 3 (1981),11. | ||
2. | mic-esc 100 µmol/L | ENMUDM Environmental Mutagenesis. 3 (1981),11. |
Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
3-Nitro-1-vinylpyrazolecarboxylic acid (CAS NO.77492-93-4) is also called Pyrazolecarboxylic acid, 3-nitro-1-vinyl- .
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