Methyl-4-chlor-4-oxobutyrat

Butanoic acid, 4-chloro-4-oxo-, methyl ester

HCID 73888CAS 1490-25-1

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Grundinformationen

Standard-SMILES: COC(=O)CCC(=O)Cl
InChIKey: SRXOJMOGPYFZKC-UHFFFAOYSA-N
Summenformel: C5H7ClO3
Durchschnittliche Molmasse: 150,56 g/mol
Monoisotopische Masse: 150,00837176

Namen und Bezeichner

Bevorzugter Name: Butanoic acid, 4-chloro-4-oxo-, methyl ester
IUPAC: methyl 4-chloro-4-oxobutanoate
Lokaler Name: Methyl-4-chlor-4-oxobutyrat
Englischer Name: Methyl 4-chloro-4-oxobutanoate
Summenformel: C5H7ClO3
Molmasse: 150.56

Namen und Synonyme

Methyl 4-chloro-4-oxobutyrateButanoic acid, 4-chloro-4-oxo-, methyl esterEINECS 216-077-0NSC 10757DTXSID7061728RefChem:571563DTXCID7034830216-077-0methyl 4-chloro-4-oxobutanoate1490-25-1Methyl 3-(chloroformyl)propionate3-(Carbomethoxy)propionyl chloride

Weitere Namen anzeigen

METHYL SUCCINYL CHLORIDEMethyl 4-chloroMethylesuccinyl chlorideMethyl succinyl chloride,97%Methyl 4-chloro-4-oxobutyrate 97%3-(CHLOROFORMYL) METHYL PROPIONATE

METHYL 4-CHLORO-4-OXO-BUTANOATEMFCD000007503-carbomethoxypropionyl chloride3-(Methoxycarbonyl)propanoyl chloride; 3-(Methoxycarbonyl)propionyl chloride; 3-Carbomethoxypropanoyl chloride; 3-Chlorocarbonylpropionic acid methyl estermethoxycarbonylpropionyl chloride3-methoxycarbonylpropionyl chlorideNSC107574-chloro-4-oxobutyric acid methyl ester

Datenbank-Bezeichner

CAS: 1490-25-1
PubChem CID: 73888
DTXSID: DTXSID7061728
EC Number: 216-077-0
Nikkaji: J36.595E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 9
Formalladung: 0
Komplexität: 121

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 174 · 174-176 °C(Solv: N,N-dimethylformamide (68-12-2))
Siedepunkt: 58 · 58-65 °C3 mm Hg(lit.)
Dichte: 1.23 g/mL · 1.230 g/mL at 20 °C
Brechungsindex: 20 · n20/D 1.44(lit.)
Flammpunkt: 165 °F · 165 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Liquid
Farbe: Colorless to pale yellow
Wichte: 1.223 · 1.223
BRN: 970397 · 970397
InChI: InChI=1S/C5H7ClO3/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3
InChIKey: SRXOJMOGPYFZKC-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCC(Cl)=O
CAS Datenbank: 1490 · 1490-25-1(CAS DataBase Reference)
EPA chemische Informationen: 4 · Butanoic acid, 4-chloro-4-oxo-, methyl ester (1490-25-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25941

Butanoic acid, 4-chloro-4-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

F: 10-13-21
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29183000
risk_code: 34-37
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoic acid, 4-chloro-4-oxo-, methyl ester: INACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl 4-chloro-4-oxobutanoate acts as a synthetic precursor that reacts with indoline to yield the corresponding methyl ester derivative, and serves to generate ketene in situ for constructing cyclobutane rings via [2+2] cycloaddition with alkyl vinyl ethers[1-2].