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| CAS No.: | 16681-68-8 |
|---|---|
| Name: | 1H-[1,2,3]TRIAZOLE-4-CARBALDEHYDE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C3H3N3O |
| Molecular Weight: | 97.0763 |
| Synonyms: | NSC 20115;v-Triazole-4-carboxaldehyde (7CI,8CI);1H-1,2,3-Triazole-4-carboxaldehyde(9CI); |
| Density: | 1.473 g/cm3 |
| Melting Point: | 141-142℃ |
| Boiling Point: | 319.3 °C at 760 mmHg |
| Flash Point: | 151.4 °C |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 58.64000 |
| LogP: | -0.38280 |
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Specification
This chemical is called 2H-1,2,3-triazole-4-carbaldehyde, and it can also be named as 1H-1,2,3-Triazole-5-carboxaldehyde. With the molecular formula of C3H3N3O, its molecular weight is 97.08. The CAS registry number of this chemical is 16681-68-8.
Other characteristics of the 2H-1,2,3-triazole-4-carbaldehyde can be summarised as followings: (1)ACD/LogP: -0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.36; (4)ACD/LogD (pH 7.4): -0.89; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.91; (8)ACD/KOC (pH 7.4): 4.41; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.78 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 23.62 cm3; (15)Molar Volume: 65.8 cm3; (16)Polarizability: 9.36×10-24cm3; (17)Surface Tension: 85.3 dyne/cm; (18)Density: 1.473 g/cm3; (19)Flash Point: 151.4 °C; (20)Enthalpy of Vaporization: 56.09 kJ/mol; (21)Boiling Point: 319.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000341 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1nnnc1
2.InChI: InChI=1/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)
3.InChIKey: MOLKLIYWXFEEJM-UHFFFAOYAW