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| Name |
3-Furancarbonitrile,4-acetyl-2-amino-5-methyl- |
EINECS | N/A |
| CAS No. | 108129-35-7 | Density | 1.24 g/cm3 |
| PSA | 80.02000 | LogP | 1.82568 |
| Solubility | N/A | Melting Point |
240 °C (decomp)(Solv: ethanol, 50% (64-17-5)) |
| Formula | C8H8N2O2 | Boiling Point | 385.8 °C at 760 mmHg |
| Molecular Weight | 164.164 | Flash Point | 187.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-Furonitrile,4-acetyl-2-amino-5-methyl- (6CI); |
3-Furancarbonitrile,4-acetyl-2-amino-5-methyl- Specification
The 3-Furancarbonitrile,4-acetyl-2-amino-5-methyl- is an organic compound with the formula C8H8N2O2. The systematic name of this chemical is 4-acetyl-2-amino-5-methylfuran-3-carbonitrile. With the CAS registry number 108129-35-7, it is also named as 4-acetyl-2-amino-5-methylfuran-3-carbonitrile.
The other characteristics of 3-Furancarbonitrile,4-acetyl-2-amino-5-methyl- can be summarized as: (1)ACD/LogP: 0.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.54; (5)ACD/BCF (pH 5.5): 1.51; (6)ACD/BCF (pH 7.4): 1.51; (7)ACD/KOC (pH 5.5): 46.79; (8)ACD/KOC (pH 7.4): 46.79; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.24 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 41.41 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 16.41×10-24 cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 187.1 °C; (20)Enthalpy of Vaporization: 63.47 kJ/mol; (21)Boiling Point: 385.8 °C at 760 mmHg; (22)Vapour Pressure: 3.7E-06 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(C(=O)C)c(oc1N)C
2. InChI:InChI=1/C8H8N2O2/c1-4(11)7-5(2)12-8(10)6(7)3-9/h10H2,1-2H3
3. InChIKey:GQPUBWAPTSHCLQ-UHFFFAOYAF
4. Std. InChI:InChI=1S/C8H8N2O2/c1-4(11)7-5(2)12-8(10)6(7)3-9/h10H2,1-2H3
5. Std. InChIKey:GQPUBWAPTSHCLQ-UHFFFAOYSA-N
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