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| CAS No.: | 2055-52-9 |
|---|---|
| Name: | 1-Phenyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C10H9N3O2 |
| Molecular Weight: | 203.2 |
| Synonyms: | methyl 1-phenyl-1H-1,2,3-triazole-4-carboxylate; |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 355.5 °C at 760 mmHg |
| Flash Point: | 168.8 °C |
| PSA: | 57.01000 |
| LogP: | 1.05390 |
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Specification
The CAS register number of 1-Phenyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester is 2055-52-9. It also can be called as methyl 1-phenyl-1H-1,2,3-triazole-4-carboxylate and the systematic name about this chemical is methyl 1-phenyl-1H-1,2,3-triazole-4-carboxylate. The molecular formula about this chemical is C10H9N3O2 and molecular weight is 203.20.
Physical properties about 1-Phenyl-1H-[1,2,3]triazole-4-carboxylic acid methyl ester are: (1)ACD/LogP: 1.78; (2)ACD/LogD (pH 5.5): 1.78; (3)ACD/LogD (pH 7.4): 1.78; (4)ACD/BCF (pH 5.5): 13.26; (5)ACD/BCF (pH 7.4): 13.26; (6)ACD/KOC (pH 5.5): 221.35; (7)ACD/KOC (pH 7.4): 221.35; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 57.01Å2; (11)Index of Refraction: 1.613; (12)Molar Refractivity: 55.65 cm3; (13)Molar Volume: 159.6 cm3; (14)Polarizability: 22.06x10-24cm3; (15)Surface Tension: 48.6 dyne/cm; (16)Enthalpy of Vaporization: 60.06 kJ/mol; (17)Boiling Point: 355.5 °C at 760 mmHg; (18)Vapour Pressure: 3.12E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-phenyl-1H-[1,2,3]triazole-4-carbaldehyde and methanol. This reaction will need reagent sodium cyanide and manganese dioxide. The reaction time is 6 hour(s) with reaction temperature of 20 ℃. The yield is about 71%.
Uses of p-Chloropropiophenone: it can be used to produce 1-phenyl-1H-[1,2,3]triazole-4-carboxylic acid hydrazide at heating. This reaction will need reagent hydrazine monohydrate and solvent ethanol with reaction time of 6 hours. The yield is about 77%.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cn(nn1)c2ccccc2
(2)InChI: InChI=1/C10H9N3O2/c1-15-10(14)9-7-13(12-11-9)8-5-3-2-4-6-8/h2-7H,1H3
(3)InChIKey: LCHIEUQYEUPGEI-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C10H9N3O2/c1-15-10(14)9-7-13(12-11-9)8-5-3-2-4-6-8/h2-7H,1H3
(5)Std. InChIKey: LCHIEUQYEUPGEI-UHFFFAOYSA-N