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Methyl cyanoacetate

Methyl cyanoacetate structure

CAS No:
105-34-0
Formula:
C4H5NO2
Chemical Name:
Methyl cyanoacetate
Synonyms:
Acetic acid,2-cyano-,methyl ester;Acetic acid,cyano-,methyl ester;Methyl cyanoacetate;Methyl cyanoethanoate;Cyanoacetic acid methyl ester;Methyl 2-cyanoacetate;(Methoxycarbonyl)acetonitrile;Methyl α-cyanoacetate;2-Cyanoacetic acid methyl ester;NSC 3113;NSC 68507
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Description

Liquid

Methyl cyanoacetate is an alkyl cyanoacetate ester.

Methyl cyanoacetate Basic Attributes

Molecular Weight：

99.08800

Exact Mass：

99.09

EC Number：

203-288-8

UNII：

A28RI36V30

NSC Number：

68507|3113

DSSTox ID：

DTXSID8033649

HScode：

2926909090

Characteristics

PSA：

50.09000

XLogP3：

-0.5

Appearance：

Liquid

Density：

1.1288 g/cm³ @ Temp: 20 °C

Melting Point：

-22.5 °C

Boiling Point：

200.5 °C

Flash Point：

>230oF

Refractive Index：

1.417-1.419

Water Solubility：

H2O: 54 g/L (20 ºC)

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.2 mm Hg ( 20 °C)

Vapor Density：

3.41 (vs air)

Safety Information

Packing level：

III

Hazard category：

6.1(b)

Transport codes：

UN 3276

wgk germany：

safety instructions：

S24/25

RTECS Number：

AG4375000

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 311 companies from 7 notifications to the ECHA C&L Inventory.

Methyl cyanoacetate Use and Manufacturing

Methods of Manufacturing

General procedure: The mixture of carboxylic acid, alcohol and N-bromosuccinimide was stirred in a 25 mL reactortube at 70 °C for 2–40 h. After the completion of the reaction, the mixture was cooled to roomtemperature and alcohol was evaporated under reduced pressure. The isolation procedure was as follows, except where noted differently in Section 3.2.6. The residue was dissolved in ethyl acetate andconsecutively washed with 10 mL of 10percent Na2S2O3 (aq), 5 mL of saturated NaHCO3 (aq) and 10 mL ofdistilled water. The water phase was extracted with ethyl acetate (3Χ5 mL). The organic layers were combined, dried over Na2SO4 and the solvent was evaporated under reduced pressure.

Uses

Pharmaceutical intermediate

Adhesives and sealant chemicals

Production

< 25,000 lb

Manufacturing Info：

Adhesive manufacturing|Acetic acid, 2-cyano-, methyl ester: ACTIVE

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:50.1
Heavy Atom Count:7
Complexity:110
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Ethyl cyanoacetate

Methanol

Hydrochloric acid

Downstream Products

Acetonitrile

Price Analysis

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