CAS No.16681-71-3,1-Methyl-1H-1,2,3-triazole-4-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16681-71-3
Name:	1-Methyl-1H-1,2,3-triazole-4-carboxylic acid

Formula:	C₄H₅N₃O₂
Molecular Weight:	127.103
Synonyms:	1H-1,2,3-Triazole-4-carboxylic acid, 1-methyl-;
Density:	1.549 g/cm³
Melting Point:	224 °C (decomp)
Boiling Point:	350.695 °C at 760 mmHg
Flash Point:	165.894 °C
PSA:	68.01000
LogP:	-0.48670

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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 C₄H₅N₃O₂and 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^-24cm³; (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