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CAS No.: | 90178-78-2 |
---|---|
Name: | 4-Formyl-3-nitrobenzonitrile |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C8H4N2O3 |
Molecular Weight: | 176.131 |
Synonyms: | 4-FORMYL-3-NITROBENZONITRILE;Benzonitrile, 4-forMyl-3-nitro-;4-cyano-2-nitro-benzaldehyde |
Density: | 1.4 g/cm3 |
Melting Point: | 110 °C(Solv: ligroine (8032-32-4)) |
Boiling Point: | 354.6 °C at 760 mmHg |
Flash Point: | 168.3 °C |
PSA: | 86.68000 |
LogP: | 1.80218 |
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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