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133992-58-2

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Basic Information
CAS No.: 133992-58-2
Name: ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE
Article Data: 6
Molecular Structure:
Molecular Structure of 133992-58-2 (ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE)
Formula: C13H15N3O2
Molecular Weight: 245.281
Synonyms: ethyl 1-benzyl-5-methyl-triazole-4-carboxylate;
Density: 1.18 g/cm3
Melting Point: 68 °C
Boiling Point: 398.4 °C at 760 mmHg
Flash Point: 194.8 °C
PSA: 57.01000
LogP: 1.81150
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Specification

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