CAS No.54698-60-1,1-BENZYL-5-METHYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54698-60-1
Name:	1-BENZYL-5-METHYL-1H-[1,2,3]TRIAZOLE-4-CARBOXYLIC ACID
Article Data:	9

Formula:	C₁₁H₁₁N₃O₂
Molecular Weight:	217.227
Synonyms:	1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid 97%;
Density:	1.3 g/cm³
Melting Point:	170 °C
Boiling Point:	455 °C at 760 mmHg
Flash Point:	228.9 °C
Hazard Symbols:	F
Risk Codes:	22
PSA:	68.01000
LogP:	1.33300

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Specification

The 1H-1,2,3-Triazole-4-carboxylicacid, 5-methyl-1-(phenylmethyl)-, with the CAS registry number 54698-60-1, is also known as 5-Methyl-1-benzyl-1,2,3-triazole-4-carboxylic acid. It belongs to the product categories of Carboxylic Acids; Pyrazoles & Triazoles; Carboxylic Acids; Pyrazoles & Triazoles. This chemical's molecular formula is C₁₁H₁₁N₃O₂ and molecular weight is 217.2239. Its systematic name is called 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid. When you are using this chemical, please be cautious about it, It may catch fire in contact with air which only need brief contact with an ignition source and has a very low flash point or evolve highly flammable gases in contact with water.

Physical properties of 1H-1,2,3-Triazole-4-carboxylicacid, 5-methyl-1-(phenylmethyl)-: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.51; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.636; (13)Molar Refractivity: 59.72 cm³; (14)Molar Volume: 166.5 cm³; (15)Surface Tension: 51.7 dyne/cm; (16)Density: 1.3 g/cm³; (17)Flash Point: 228.9 °C; (18)Enthalpy of Vaporization: 75.3 kJ/mol; (19)Boiling Point: 455 °C at 760 mmHg; (20)Vapour Pressure: 4.55E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnn(c1C)Cc2ccccc2
(2)InChI: InChI=1/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
(3)InChIKey: WIULYDQJIFTHIK-UHFFFAOYAT