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99074-45-0

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Basic Information
CAS No.: 99074-45-0
Name: 1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid
Article Data: 7
Molecular Structure:
Molecular Structure of 99074-45-0 (1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid)
Formula: C10H8ClN3O2
Molecular Weight: 237.645
Synonyms: 1-(2-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid
Density: 1.48 g/cm3
Boiling Point: 463.6 °C at 760 mmHg
Flash Point: 234.2 °C
PSA: 68.01000
LogP: 1.92730
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Specification

The 1-(2-Chlorophenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid is an organic compound with the formula C10H8ClN3O2. The systematic name of this chemical is 1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid. With the CAS registry number 99074-45-0, it is also named as 1H-1,2,3-triazole-4-carboxylic acid, 1-(2-chlorophenyl)-5-methyl-.

Physical properties about 1-(2-Chlorophenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid are: (1)ACD/LogP: 2.53; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.53; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 57.01 Å2; (12)Index of Refraction: 1.67; (13)Molar Refractivity: 59.71 cm3; (14)Molar Volume: 159.8 cm3; (15)Polarizability: 23.67×10-24cm3; (16)Surface Tension: 55.9 dyne/cm; (17)Density: 1.48 g/cm3; (18)Flash Point: 234.2 °C; (19)Enthalpy of Vaporization: 76.37 kJ/mol; (20)Boiling Point: 463.6 °C at 760 mmHg; (21)Vapour Pressure: 2.15E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2nnn(c1ccccc1Cl)c2C
(2)InChI: InChI=1/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-5-3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
(3)InChIKey: LFEXQNUUUHXDEE-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-5-3-2-4-7(8)11/h2-5H,1H3,(H,15,16)
(5)Std. InChIKey: LFEXQNUUUHXDEE-UHFFFAOYSA-N