Methyl-2-chloracetoacetat

Methyl 2-chloroacetoacetate

HCID 107332CAS 4755-81-1

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Grundinformationen

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

Namen und Bezeichner

Bevorzugter Name: Methyl 2-chloroacetoacetate
IUPAC: methyl 2-chloro-3-oxobutanoate
Lokaler Name: Methyl-2-chloracetoacetat
Englischer Name: Methyl 2-chloroacetoacetate
Summenformel: C5H7ClO3
Molmasse: 150.56

Namen und Synonyme

Methyl 2-chloroacetoacetate4755-81-1Butanoic acid, 2-chloro-3-oxo-, methyl ester2-Chloroacetoacetic Acid Methyl EsterEINECS 225-286-609T3687932DTXSID10884111METHYL 2-CHLORO-3-OXOBUTYRATEMETHYL .ALPHA.-CHLOROACETOACETATERefChem:814320DTXCID901023581METHYL ALPHA-CHLOROACETOACETATE

Weitere Namen anzeigen

Apixaban Impurity 2102-chloro acetylacetateMethyle2-chloroacetoacetateMETHYL 2-CHLORO-3-OXOBUTANATEMethyl 2-chloroacetoacetate,95%Methyl 2-Chloroacetoacetate >methyl alpha-chloroacetoacetateChloroacetoaceticacidmethylester

225-286-6Methyl 2-chloro-3-oxobutanoatemethyl-2-chloroacetoacetateMFCD00008757UNII-09T36879322-chloro-3-oxo-butyric acid methyl ester2-Aminobenzoesaure2-chloro-3-oxobutyric acid methyl ester

Datenbank-Bezeichner

CAS: 4755-81-1
PubChem CID: 107332
DTXSID: DTXSID10884111
UNII: 09T3687932
EC Number: 225-286-6
Nikkaji: J24.755C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 132

Physikochemische Eigenschaften

Schmelzpunkt: -33 · -33--32.7 °C (lit.)
Siedepunkt: 137 °C · 137 °C (lit.)
Dichte: 1.236 g/mL · 1.236 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.446(lit.)
Flammpunkt: 161 °F · 161 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Liquid
pka: 7.89 · 7.89±0.46(Predicted)
Farbe: Clear yellow
Wasserlöslichkeit: 50 g/L · 50 g/L (20 ºC)
Henry's Law Constant: 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: 1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
InChIKey: GYQRIAVRKLRQKP-UHFFFAOYSA-N
SMILES: COC(=O)C(Cl)C(C)=O
CAS Datenbank: 4755 · 4755-81-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Butanoic acid, 2-chloro-3-oxo-, methyl ester(4755-81-1)
EPA chemische Informationen: 2 · Methyl 2-chloroacetoacetate (4755-81-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Butanoic acid, 2-chloro-3-oxo-, methyl ester

Methyl 2-chloroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29183000
risk_code: 20/21/22-36/37/38-22
hazard_code: Xn
safety_code: 26-27-28-36/37/39-37/39
hazard_class: 8
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationButanoic acid, 2-chloro-3-oxo-, methyl ester: ACTIVE

Anwendungen

VerwendenMethyl 2-chloroacetoacetate was used in one-pot synthesis of 2-arylimidazole-4-carboxylic acids. It was also used in synthesis of 3,5-disubstituted 1,2,4-triazoles.