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Ethyl azidoacetate

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Name

Ethyl azidoacetate

EINECS 211-301-3
CAS No. 637-81-0 Density 1.127 g/mL at 25 °C
PSA 76.05000 LogP 0.31256
Solubility N/A Melting Point N/A
Formula C4H7N3O2 Boiling Point 44-46 °C 2mm
Molecular Weight 129.118 Flash Point 7 °C
Transport Information UN 1593 Appearance Colorless or light yellow liquid
Safety 7-16-26-35-36-47-62-45-36/37 Risk Codes 1-40-36/37/38-10-67-65-63-48/20-38-11
Molecular Structure Molecular Structure of 637-81-0 (ETHYL AZIDOACETATE) Hazard Symbols HarmfulXn,IrritantXi,CorrosiveC
Synonyms

Aceticacid, azido-, ethyl ester (7CI,8CI,9CI);(Ethoxycarbonyl)methyl azide;2-Azidoacetate ethyl ester;Azidoacetic acid ethyl ester;Ethyl 2-azidoacetate;Ethyl azidoacetate;Ethyl a-azidoacetate;NSC 84132;

Article Data 108

Ethyl azidoacetate Specification

The IUPAC name of Ethyl azidoacetate is ethyl 2-azidoacetate. With the CAS registry number 637-81-0, it is also named as Azidoacetic acid ethyl ester. The product's categories are Azides; AzidesChemical Ligation; Click Chemistry; Nitrogen Compounds; Organic Azides; Organic Building Blocks. Besides, it is colorless or light yellow liquid, which dissolves in alcohols, Acetone and Ethyl ether. In addition, this chemical should be stored in sealed containers in cool, dry and dark place that away from oxidizing agents.

The other characteristics of Ethyl azidoacetate can be summarized as: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.808; (4)ACD/LogD (pH 7.4): 0.808; (5)ACD/BCF (pH 5.5): 2.421; (6)ACD/BCF (pH 7.4): 2.421; (7)ACD/KOC (pH 5.5): 65.545; (8)ACD/KOC (pH 7.4): 65.545; (9)XLogP3-AA: 1.6; (10)H-Bond Donor: 0; (11)H-Bond Acceptor: 4; (12)Rotatable Bond Count: 4; (13)Exact Mass: 129.053826; (14)MonoIsotopic Mass: 129.053826; (15)Topological Polar Surface Area: 40.7; (16)Heavy Atom Count: 9; (17)Complexity: 139; (18)Boiling Point: 44-46 °C 2mm; (19)Flash point: 7 °C; (20)Density: 1.127 g/mL at 25 °C; (21)EINECS: 211-301-3.

When you are using this chemical, please be cautious about it as the following: it is highly flammable and explosive when dry. Please keep away from sources of ignition. And please keep at temperature not exceeding. It is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing and gloves when use it. Moreover, it is harmful by inhalation. Please keep container tightly closed. The product may cause lung damage if swallowed. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. Furthermore, it is danger of serious damage to health by prolonged exposure and risk of harm to the unborn child. And its vapours may cause drowsiness and dizziness. Therefore, this material and its container must be disposed of in a safe way. Additionally, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES:CCOC(=O)CN=[N+]=[N-]
(2)InChI:InChI=1/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3
(3)InChIKey:HVJJYOAPXBPQQV-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3
(5)Std. InChIKey:HVJJYOAPXBPQQV-UHFFFAOYSA-N

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