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1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-

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Name

1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro-

EINECS N/A
CAS No. 21733-03-9 Density 1.874 g/cm3
PSA 78.87000 LogP 0.15630
Solubility N/A Melting Point N/A
Formula C3H2ClN3O2 Boiling Point 483.7 °C at 760 mmHg
Molecular Weight 147.521 Flash Point 246.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 21733-03-9 (5-CHLORO-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

5-Chloro-1H-1,2,4-triazole-3-carboxylic acid;

 

1H-1,2,4-Triazole-3-carboxylicacid, 5-chloro- 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

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