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Methyl isocyanoacetate

Methyl isocyanoacetate structure

CAS No:
39687-95-1
Formula:
C4H5NO2
Chemical Name:
Methyl isocyanoacetate
Synonyms:
Acetic acid,2-isocyano-,methyl ester;Acetic acid,isocyano-,methyl ester;Methyl isocyanoacetate;Methyl α-isocyanoacetate;Methyl 2-isocyanoacetate;133088-93-4;2546342-37-2
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Description

CLEAR YELLOW TO BROWN LIQUID

Methyl isocyanoacetate Basic Attributes

Molecular Weight：

99.09

Exact Mass：

99.032028

EC Number：

254-593-8

HScode：

2926909090

Characteristics

PSA：

30.7

XLogP3：

-0.5

Appearance：

Clear yellow to brown Liquid

Density：

1.09 g/mL at 25 °C(lit.)

Boiling Point：

75-76 °C10 mm Hg(lit.)

Flash Point：

193 °F

Refractive Index：

n20/D 1.417(lit.)

Water Solubility：

Miscible with organic solvents. Slightly miscible with water.

Storage Conditions：

−20°C

Safety Information

Hazard category：

Transport codes：

UN 2922 8/PG 2

wgk germany：

hazard class code：

20/21/22-34

safety instructions：

26-36/37/39-45

Marks：

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H302 + H312 + H332-H314

GHS Classification：

|Danger|H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P311, P312, P321, P322, P330, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:99.09
XLogP3:-0.5
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:99.032028402
Monoisotopic Mass:99.032028402
Topological Polar Surface Area:30.7
Heavy Atom Count:7
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Methyl isocyanoacetate

CAS No.: 39687-95-1

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