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| CAS No.: | 66121-69-5 |
|---|---|
| Name: | 1-METHYL-1H-IMIDAZOLE-4-CARBONITRILE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C5H5N3 |
| Molecular Weight: | 107.11 |
| Synonyms: | 1-Methyl-1H-imidazole-4-carbonitrile; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 76 °C |
| Boiling Point: | 314.1 °C at 760 mmHg |
| Flash Point: | 143.8 °C |
| Hazard Symbols: | Xi |
| PSA: | 41.61000 |
| LogP: | 0.29178 |
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Specification
The 1-Methyl-1H-imidazole-4-carbonitrile with the cas number 66121-69-5 is also called 1H-Imidazole-4-carbonitrile,1-methyl-. Its molecular formula is C5H5N3. This chemical is irritant. While using this chemical, you should be very cautious.
The properties of the chemical are: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.05; (8)ACD/KOC (pH 7.4): 9.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 31.77 cm3; (15)Molar Volume: 95.5 cm3; (16)Polarizability: 12.59×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Enthalpy of Vaporization: 55.52 kJ/mol; (19)Vapour Pressure: 0.000476 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ncn(c1)C
(2)InChI: InChI=1/C5H5N3/c1-8-3-5(2-6)7-4-8/h3-4H,1H3
(3)InChIKey: LAKVILSENFFPRR-UHFFFAOYAA