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579-71-5

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Basic Information
CAS No.: 579-71-5
Name: 1-Nitro-2-Vinyl-Benzene
Article Data: 54
Molecular Structure:
Molecular Structure of 579-71-5 (1-Nitro-2-Vinyl-Benzene)
Formula: C8H7NO2
Molecular Weight: 149.149
Synonyms: 2-Nitrostyrene;o-Nitrostyrene;1-Ethenyl-2-nitrobenzene;Styrene,o-nitro- (8CI);
Density: 1.172 g/cm3
Melting Point: 13-14℃
Boiling Point: 249.1 °C at 760 mmHg
Flash Point: 112.2 °C
PSA: 45.82000
LogP: 2.76100
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    Molecular Formula: C8H7NO2 Formula Weight: 149.14668

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Specification

The 1-Nitro-2-Vinyl-Benzene, with CAS registry number 579-71-5, has the systematic name of 1-ethenyl-2-nitrobenzene. Besides this, it is also called 1-Nitro-2-vinyl-benzene. And the chemical formula of chemical is C8H7NO2.

Physical properties of 1-Nitro-2-Vinyl-Benzene: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.18; (6)ACD/BCF (pH 7.4): 30.18; (7)ACD/KOC (pH 5.5): 398.86; (8)ACD/KOC (pH 7.4): 398.86; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 43.72 cm3; (15)Molar Volume: 127.2 cm3; (16)Polarizability: 17.33×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 112.2 °C; (20)Enthalpy of Vaporization: 46.66 kJ/mol; (21)Boiling Point: 249.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0369 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccccc1\C=C
(2)InChI: InChI=1/C8H7NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2
(3)InChIKey: VKVLTUQLNXVANB-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H7NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2
(5)Std. InChIKey: VKVLTUQLNXVANB-UHFFFAOYSA-N