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Name |
Ethyl 1-benzyl-5-methyl-1h-1,2,3-triazole-4-carboxylate |
EINECS | N/A |
CAS No. | 133992-58-2 | Density | 1.18 g/cm3 |
PSA | 57.01000 | LogP | 1.81150 |
Solubility | N/A | Melting Point |
68 °C |
Formula | C13H15N3O2 | Boiling Point | 398.4 °C at 760 mmHg |
Molecular Weight | 245.281 | Flash Point | 194.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
ethyl 1-benzyl-5-methyl-triazole-4-carboxylate; |
Article Data | 6 |
The Ethyl 1-benzyl-5-methyl-1h-1,2,3-triazole-4-carboxylate is an organic compound with the formula C13H15N3O2. The IUPAC name of this chemical is ethyl 1-benzyl-5-methyltriazole-4-carboxylate. With the CAS registry number 133992-58-2, it is also named as 1H-1,2,3-triazole-4-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester.
Physical properties about Ethyl 1-benzyl-5-methyl-1h-1,2,3-triazole-4-carboxylate are: (1)ACD/LogP: 2.36; (2)ACD/LogD (pH 5.5): 2.36; (3)ACD/LogD (pH 7.4): 2.36; (4)ACD/BCF (pH 5.5): 36.49; (5)ACD/BCF (pH 7.4): 36.49; (6)ACD/KOC (pH 5.5): 456.91; (7)ACD/KOC (pH 7.4): 456.91; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 57.01 Å2; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 69.29 cm3; (13)Molar Volume: 207.1 cm3; (14)Polarizability: 27.47×10-24cm3; (15)Surface Tension: 42.8 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 194.8 °C; (18)Enthalpy of Vaporization: 64.9 kJ/mol; (19)Boiling Point: 398.4 °C at 760 mmHg; (20)Vapour Pressure: 1.48E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nnn(c1C)Cc2ccccc2
(2)InChI: InChI=1/C13H15N3O2/c1-3-18-13(17)12-10(2)16(15-14-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
(3)InChIKey: DERCUHLDCICKMF-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)12-10(2)16(15-14-12)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3
(5)Std. InChIKey: DERCUHLDCICKMF-UHFFFAOYSA-N