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| CAS No.: | 26088-79-9 |
|---|---|
| Name: | 2-(4-Acetamidobenzylidene)malononitrile |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C12H9N3O |
| Molecular Weight: | 211.223 |
| Synonyms: | Acetanilide,4'-(2,2-dicyanovinyl)- (6CI,7CI);Malononitrile, (p-acetamidobenzylidene)-(8CI);N-[4-(2,2-Dicyanovinyl)phenyl]acetamide;NSC 56077; |
| Density: | 1.268 g/cm3 |
| Boiling Point: | 475.552 °C at 760 mmHg |
| Flash Point: | 241.406 °C |
| Appearance: | Thin and yellow powder form |
| PSA: | 76.68000 |
| LogP: | 2.14856 |
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Specification
The CAS register number of 2-(4-Acetamidobenzylidene)malononitrile is 26088-79-9. It also can be called as Acetamide,N-[4-(2,2-dicyanoethenyl)phenyl]- and the IUPAC name about this chemical is N-[4-(2,2-dicyanoethenyl)phenyl]acetamide.
Physical properties about 2-(4-Acetamidobenzylidene)malononitrile are: (1)ACD/LogP: 0.84; (2)ACD/LogD (pH 5.5): 0.84; (3)ACD/LogD (pH 7.4): 0.84; (4)ACD/BCF (pH 5.5): 2.55; (5)ACD/BCF (pH 7.4): 2.55; (6)ACD/KOC (pH 5.5): 68.05; (7)ACD/KOC (pH 7.4): 68.05; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 67.89Å2; (12)Index of Refraction: 1.649; (13)Molar Refractivity: 60.71 cm3; (14)Molar Volume: 166.5 cm3; (15)Polarizability: 24.07x10-24cm3; (16)Surface Tension: 61.5 dyne/cm; (17)Enthalpy of Vaporization: 73.91 kJ/mol; (18)Boiling Point: 475.6 °C at 760 mmHg; (19)Vapour Pressure: 3.29E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccc(cc1)\C=C(/C#N)C#N)C
(2)InChI: InChI=1/C12H9N3O/c1-9(16)15-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3,(H,15,16)
(3)InChIKey: HDJOIOGUBRECCC-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C12H9N3O/c1-9(16)15-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3,(H,15,16)
(5)Std. InChIKey: HDJOIOGUBRECCC-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03259, |