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| CAS No.: | 21733-03-9 |
|---|---|
| Name: | 5-CHLORO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C3H2ClN3O2 |
| Molecular Weight: | 147.521 |
| Synonyms: | 5-Chloro-1H-1,2,4-triazole-3-carboxylic acid; |
| Density: | 1.874 g/cm3 |
| Boiling Point: | 483.7 °C at 760 mmHg |
| Flash Point: | 246.4 °C |
| PSA: | 78.87000 |
| LogP: | 0.15630 |
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Specification
The 1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-, with the CAS registry number of 21733-03-9, is also known as 5-Chloro-1H-1,2,4-triazole-3-carboxylic acid. This chemical's molecular formula is C3H2ClN3O2. What's more, its systematic name is 3-Chloro-1H-1,2,4-triazole-5-carboxylic acid.
Physical properties about the 1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro- are: (1)ACD/LogP: 0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.87 Å2; (11)Index of Refraction: 1.649; (12)Molar Refractivity: 28.69 cm3; (13)Molar Volume: 78.6 cm3; (14)Surface Tension: 107.1 dyne/cm; (15)Density: 1.874 g/cm3; (16)Flash Point: 246.4 °C; (17)Enthalpy of Vaporization: 78.88 kJ/mol; (18)Boiling Point: 483.7 °C at 760 mmHg; (19)Vapour Pressure: 3.6E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1nc(Cl)nn1
(2) InChI: InChI=1/C3H2ClN3O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H,5,6,7)
(3) InChIKey: GDCBIQJUSRDOGR-UHFFFAOYAV