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1-Methyl-1H-1,2,3-triazole-4-carboxylic acid

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Name

1-Methyl-1H-1,2,3-triazole-4-carboxylic acid

EINECS N/A
CAS No. 16681-71-3 Density 1.549 g/cm3
PSA 68.01000 LogP -0.48670
Solubility N/A Melting Point 224 °C (decomp)
Formula C4H5N3O2 Boiling Point 350.695 °C at 760 mmHg
Molecular Weight 127.103 Flash Point 165.894 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 16681-71-3 (1-Methyl-1H-1,2,3-triazole-4-carboxylic acid) Hazard Symbols N/A
Synonyms

1H-1,2,3-Triazole-4-carboxylic acid, 1-methyl-;

 

1-Methyl-1H-1,2,3-triazole-4-carboxylic acid Specification

This chemical's CAS registry number is 16681-71-3 and it also known as 1H-1,2,3-Triazole-4-carboxylic acid, 1-methyl-. This chemical's molecular formula is C4H5N3O2 and molecular weight is 127.1014. What's more, its systematic name is called 1-Methyl-1H-1,2,3-triazole-4-carboxylic acid.

Physical properties about 1-Methyl-1H-1,2,3-triazole-4-carboxylic acid are: (1)ACD/LogP: 0.26; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -4; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 68.01 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 30.009 cm3; (15)Molar Volume: 82.078 cm3; (16)Polarizability: 11.896×10-24 cm3; (17)Surface Tension: 63.228 dyne/cm; (18)Density: 1.549 g/cm3; (19)Flash Point: 165.894 °C; (20)Enthalpy of Vaporization: 62.823 kJ/mol; (21)Boiling Point: 350.695 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1cn(C)nn1
(2) InChI: InChI=1/C4H5N3O2/c1-7-2-3(4(8)9)5-6-7/h2H,1H3,(H,8,9)
(3) InChIKey: SBUXBHALPHVDFT-UHFFFAOYAK

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