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| CAS No.: | 5098-16-8 |
|---|---|
| Name: | 3-AMINOBENZOTRIFLUORIDE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H5N3O |
| Molecular Weight: | 123.114 |
| Synonyms: | 5-Amino-2-methyl-1,3-oxazole-4-carbonitrile;NSC 133684;5-Amino-2-methyloxazole-4-carbonitrile; |
| EINECS: | 202-643-4 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 5-6oC(lit.) |
| Boiling Point: | 305.5 °C at 760 mmHg |
| Flash Point: | 138.6 °C |
| Hazard Symbols: | T+ |
| Risk Codes: | 22-24-26-33 |
| Safety: | 36/37/39-45 |
| PSA: | 75.84000 |
| LogP: | 1.01808 |
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- Total:25 Page 1 of 1 1
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Specification
The 4-Oxazolecarbonitrile,5-amino-2-methyl-, with the CAS registry number 5098-16-8, has the systematic name of 5-amino-2-methyl-1,3-oxazole-4-carbonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C5H5N3O.
The characteristics of 4-Oxazolecarbonitrile,5-amino-2-methyl- are as followings: (1)ACD/LogP: -0.65; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 53.06 Å2; (7)Index of Refraction: 1.544; (8)Molar Refractivity: 29.84 cm3; (9)Molar Volume: 94.5 cm3; (10)Polarizability: 11.83×10-24cm3; (11)Surface Tension: 66.5 dyne/cm; (12)Density: 1.3 g/cm3; (13)Flash Point: 138.6 °C; (14)Enthalpy of Vaporization: 54.6 kJ/mol; (15)Boiling Point: 305.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000817 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1nc(oc1N)C
(2)InChI: InChI=1/C5H5N3O/c1-3-8-4(2-6)5(7)9-3/h7H2,1H3
(3)InChIKey: OVIXKBXQNCJGDG-UHFFFAOYAO