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4-Formyl-3-nitrobenzonitrile

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Name

4-Formyl-3-nitrobenzonitrile

EINECS N/A
CAS No. 90178-78-2 Density 1.4 g/cm3
PSA 86.68000 LogP 1.80218
Solubility N/A Melting Point 110 °C(Solv: ligroine (8032-32-4))
Formula C8H4N2O3 Boiling Point 354.6 °C at 760 mmHg
Molecular Weight 176.131 Flash Point 168.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 90178-78-2 (4-Formyl-3-nitrobenzonitrile) Hazard Symbols N/A
Synonyms

4-FORMYL-3-NITROBENZONITRILE;Benzonitrile, 4-forMyl-3-nitro-;4-cyano-2-nitro-benzaldehyde

Article Data 7

4-Formyl-3-nitrobenzonitrile Specification

The 4-Formyl-3-nitrobenzonitrile is an organic compound with the formula C8H4N2O3. With the CAS registry number 90178-78-2, the systematic name of this chemical is 4-formyl-3-nitrobenzonitrile.

Physical properties about 4-Formyl-3-nitrobenzonitrile are: (1)ACD/LogP: 1.18; (2)ACD/LogD (pH 5.5): 1.18; (3)ACD/LogD (pH 7.4): 1.18; (4)ACD/BCF (pH 5.5): 4.66; (5)ACD/BCF (pH 7.4): 4.66; (6)ACD/KOC (pH 5.5): 104.67; (7)ACD/KOC (pH 7.4): 104.67; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 86.68 Å2; (11)Index of Refraction: 1.589; (12)Molar Refractivity: 42.32 cm3; (13)Molar Volume: 125.5 cm3; (14)Polarizability: 16.77×10-24cm3; (15)Surface Tension: 65.5 dyne/cm; (16)Density: 1.4 g/cm3; (17)Flash Point: 168.3 °C; (18)Enthalpy of Vaporization: 59.97 kJ/mol; (19)Boiling Point: 354.6 °C at 760 mmHg; (20)Vapour Pressure: 3.31E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C=O)c(c1)N(=O)=O
(2)InChI: InChI=1/C8H4N2O3/c9-4-6-1-2-7(5-11)8(3-6)10(12)13/h1-3,5H
(3)InChIKey: KNKVNTDAQHBEAW-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H4N2O3/c9-4-6-1-2-7(5-11)8(3-6)10(12)13/h1-3,5H
(5)Std. InChIKey: KNKVNTDAQHBEAW-UHFFFAOYSA-N

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