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Ethyl isocyanoacetate

Ethyl isocyanoacetate structure

CAS No:
2999-46-4
Formula:
C5H7NO2
Chemical Name:
Ethyl isocyanoacetate
Synonyms:
Acetic acid,2-isocyano-,ethyl ester;Acetic acid,isocyano-,ethyl ester;(Ethoxycarbonyl)methyl isonitrile;Ethyl isocyanoacetate;Isocyanoacetic acid ethyl ester;α-Isocyanoacetic acid ethyl ester;Ethyl α-isocyanoacetate;Ethyl 2-isocyanoacetate;Ethoxycarbonylmethyl isocyanide;2-Ethoxy-2-oxoethyl isocyanide;2-Ethyloxycarbonylmethyl isocyanide;89463-88-7
Categories:
Chemical Reagents > Organic Reagents

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Description

Light yellow to brom liquid

Ethyl isocyanoacetate Basic Attributes

Molecular Weight：

113.11

Exact Mass：

113.047676

BRN：

3588613

EC Number：

221-077-9

DSSTox ID：

DTXSID20184078

HScode：

29299090

Characteristics

PSA：

30.7

XLogP3：

0.4

Appearance：

Clear amber to dark brown Liquid

Density：

1.035 g/mL at 25 °C(lit.)

Melting Point：

194-196ºC

Boiling Point：

30-40 °C @ Press: 15 Torr

Flash Point：

184 °F

Refractive Index：

n20/D 1.418(lit.)

Water Solubility：

Miscible with organic solvents. Slightly miscible with water.

Storage Conditions：

2-8°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 2810 6.1/PG 3

wgk germany：

hazard class code：

20/22-20/21/22

safety instructions：

36/37/39-26-36/37-24/25

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302 + H332

GHS Classification：

|Warning|H302 (94.12%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 52 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Ethyl isocyanoacetate Use and Manufacturing

Cyclization synthon used to prepare pyrroles,1,2 oxazolines,3 benzodiazepines,4 oxazoles5 and imidazoles.6

Computed Properties

Molecular Weight:113.11
XLogP3:0.4
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:113.047678466
Monoisotopic Mass:113.047678466
Topological Polar Surface Area:30.7
Heavy Atom Count:8
Complexity:122
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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