Methyl cyanoacetate (HCID 7747)

Überblick

Methyl cyanoacetate is an alkyl cyanoacetate ester.

Namen und Bezeichner

Bevorzugter Name: Methyl cyanoacetate
IUPAC: methyl 2-cyanoacetate
Lokaler Name: Methylcyanacetat
Englischer Name: Methyl cyanoacetate
Summenformel: C4H5NO2
Molmasse: 99.09

Namen und Synonyme

METHYL CYANOACETATEMethyl 2-cyanoacetate105-34-0Cyanoacetic acid methyl esterMethyl cyanoethanoateAcetic acid, cyano-, methyl esterUSAF KF-22Malonic methyl ester nitrileMethylester kyseliny kyanoctoveDTXSID80336493-Methoxy-3-oxopropanenitrileAcetic acid, 2-cyano-, methyl ester

Weitere Namen anzeigen

2-cyanopropanoateMCYAusafkf-2225KG,100KG,1TMethylcyanacetatMethyl Cyanoacetat

NSC 3113EINECS 203-288-8UNII-A28RI36V30Methylester kyseliny kyanoctove [Czech]BRN 07739452-cyanoacetic acid, methyl esterAI3-05599A28RI36V30

Datenbank-Bezeichner

CAS: 105-34-0
PubChem CID: 7747
DTXSID: DTXSID8033649
ChEMBL: CHEMBL1532013
ChEBI: CHEBI:51928
UNII: A28RI36V30
EC Number: 203-288-8
Nikkaji: J4.029K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 50,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 110

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesMoessbauer quadrupole effect

Vapor Pressure0.13 [mmHg]

Physical DescriptionColorless liquid with a mild odor; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -13 °C · -13 °C
Siedepunkt: 204 · 204-207 °C(lit.)
Dichte: 1.123 g/mL · 1.123 g/mL at 25 °C(lit.)
Dampfdichte: 3.41 · 3.41 (vs air)
Dampfdruck: 0.2 mm · 0.2 mm Hg ( 20 °C)
Brechungsindex: 20 · n20/D 1.417(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 54 g/l · 54g/l
Aggregatzustand: Liquid
pka: 2.75 · 2.75±0.10(Predicted)
Farbe: Clear colorless to very slightly yellow
Wasserlöslichkeit: 54 g/L · 54 g/L (20 ºC)
BRN: 773945 · 773945
Henry's Law Constant: 3.5 · 3.5×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielectric constant: 29.4 · 29.4(21℃)
InChI: 1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3
InChIKey: ANGDWNBGPBMQHW-UHFFFAOYSA-N
SMILES: COC(=O)CC#N
LogP: -0.47 at · -0.47 at 25℃
CAS Datenbank: 105 · 105-34-0(CAS DataBase Reference)
NIST chemische Informationen: Acetic acid, cyano-, methyl ester(105-34-0)
EPA chemische Informationen: Acetic acid, cyano-, methyl ester (105-34-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 19% (52 of 273) of reports.

Warning

H319 (81%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 273 reports by companies from 8 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Acetic acid, cyano-, methyl ester

Status: Active Update: 05-11-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5657

Acetic acid, cyano-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA strong eye irritant; [Alfa Aesar MSDS] See Ethyl cyanoacetate.

Hazard Classes and CategoriesEye Irrit. 2 (81%)

Toxikologische Informationen

Adverse EffectsOther Poison - Chemical Asphyxiant

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29269095
RTECS-Nr.: AG4375000
Toxizität: guinea pig,LDLo,skin,400mg/kg (400mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 920, 1986.
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

UsesUsed to make large scale and fine chemicals, pharmaceuticals, plastic products, and computer-electronic-optical equipment; [ExPub: ECHA REACH Registrations]

General Manufacturing InformationAcetic acid, 2-cyano-, methyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl cyanoacetate is an intermediate in the preparation of α-cyanoacrylate, malononitrile, 1,1-cyclohexanediacetic acid dye. It is used as UV absorber or stabiliser, intermediate for pharmaceuticals. It may be used in the synthesis of various 1,2,5-tricarbonyl compounds.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Nachgelagerte Produkte

2,6-Diamino-1H-pyrimidin-4-on Methyl-2-amino-3-thenoat METHYL 2-AMINO-4-PHENYLTHIOPHENE-3-CARBOXYLATE 2-AMINO-5-PHENYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER Buspiron 2-AMINO-4-ETHYL-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER 5-AMINO-3-METHYL-THIOPHENE-2,4-DICARBOXYLIC ACID DIMETHYL ESTER METHYL 5-AMINOISOXAZOLE-4-CARBOXYLATE METHYL 2-CYANO-2-PROPYLPENTANOATE 4-Amino-6-chloropyrimidine 3-(Diethylamino)-7-oxo-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazol-6-carbonitril Mecrilat

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