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| CAS No.: | 77640-03-0 |
|---|---|
| Name: | 3-(1-METHYL-1H-PYRROL-2-YL)-3-OXOPROPANENITRILE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H8N2O |
| Molecular Weight: | 148.164 |
| Synonyms: | 3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropionitrile; |
| Density: | 1.08 g/cm3 |
| Melting Point: | 110 °C |
| Boiling Point: | 319.7 °C at 760 mmHg |
| Flash Point: | 147.1 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 45.79000 |
| LogP: | 1.12148 |
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Specification
The 1H-Pyrrole-2-propanenitrile,1-methyl-b-oxo- is an organic compound with the formula C8H8N2O. The systematic name of this chemical is 3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile. With the CAS registry number 77640-03-0, it is also named as 2-(Cyanoacetyl)-1-methyl-1H-pyrrole. The product's categories are Heterocyclic Compounds; Heterocycles; Indole Derivatives; Intermediates.
Physical properties about 1H-Pyrrole-2-propanenitrile,1-methyl-b-oxo- are: (1)ACD/LogP: -0.04; (2)ACD/LogD (pH 5.5): -0.04; (3)ACD/LogD (pH 7.4): -0.06; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22.69; (7)ACD/KOC (pH 7.4): 21.44; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 45.79 Å2; (11)Index of Refraction: 1.547; (12)Molar Refractivity: 43.39 cm3; (13)Molar Volume: 136.6 cm3; (14)Polarizability: 17.2×10-24cm3; (15)Surface Tension: 41.9 dyne/cm; (16)Density: 1.08 g/cm3; (17)Flash Point: 147.1 °C; (18)Enthalpy of Vaporization: 56.13 kJ/mol; (19)Boiling Point: 319.7 °C at 760 mmHg; (20)Vapour Pressure: 0.000333 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cccn1C)CC#N
(2)InChI: InChI=1/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
(3)InChIKey: LJGLZWHJQFTJSS-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H8N2O/c1-10-6-2-3-7(10)8(11)4-5-9/h2-3,6H,4H2,1H3
(5)Std. InChIKey: LJGLZWHJQFTJSS-UHFFFAOYSA-N