CAS No.13616-37-0,ETHYL 2-(2H-1,2,3,4-TETRAAZOL-5-YL)ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13616-37-0
Name:	ETHYL 2-(2H-1,2,3,4-TETRAAZOL-5-YL)ACETATE
Article Data:	25

Formula:	C₅H₈N₄O₂
Molecular Weight:	156.144
Synonyms:	Tetrazole-5-acetic acid, ethyl ester (6CI);(1H-Tetrazol-5-yl)acetic acid ethyl ester;(2H-Tetrazol-5-yl)acetic acid ethylester;Ethyl 5-tetrazolylacetate;Ethyltetrazole-5-acetate;Ethyl 2-(1H-tetrazol-5-yl)acetate;1H-Tetrazole-5-aceticacid, ethyl ester (8CI,9CI);
Density:	1.338 g/cm³
Melting Point:	123-127 °C(lit.)
Boiling Point:	312.269 °C at 760 mmHg
Flash Point:	142.656 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	80.76000
LogP:	-0.69470

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Specification

This chemical is called Ethyl 2-(2H-1,2,3,4-tetraazol-5-yl)acetate, and its CAS registry number is 13616-37-0. With the molecular formula of C₅H₈N₄O₂, its molecular weight is 156.14. Additionally, its product categories are Building Blocks; Heterocyclic Building Blocks; Tetrazoles.

Other characteristics of the Ethyl 2-(2H-1,2,3,4-tetraazol-5-yl)acetate can be summarised as followings: (1)ACD/LogP: -0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.57; (4)ACD/LogD (pH 7.4): -2.5; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.13; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 69.9 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 35.54 cm³; (15)Molar Volume: 116.7 cm³; (16)Polarizability: 14.09×10^-24cm³; (17)Surface Tension: 64 dyne/cm; (18)Density: 1.337 g/cm³; (19)Flash Point: 142.7 °C; (20)Enthalpy of Vaporization: 55.33 kJ/mol; (21)Boiling Point: 312.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000535 mmHg at 25°C.

Uses of this chemical: The Ethyl 2-(2H-1,2,3,4-tetraazol-5-yl)acetate could react with 4-methyl-benzoyl chloride, and obtain the (5-p-tolyl-[1,3,4]oxadiazol-2-yl)-acetic acid ethyl ester. This reaction needs the solvent of pyridine. The yield is 51 %. In addition, this reaction should be taken for 45 minutes. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)Cc1nnnn1
2.InChI: InChI=1/C5H8N4O2/c1-2-11-5(10)3-4-6-8-9-7-4/h2-3H2,1H3,(H,6,7,8,9)
3.InChIKey: NAOHMNNTUFFTBF-UHFFFAOYAF