Methylchlorglyoxylat

Methyl chloroglyoxylate

HCID 79846CAS 5781-53-3

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Grundinformationen

Standard-SMILES: COC(=O)C(=O)Cl
InChIKey: ZXUQEPZWVQIOJE-UHFFFAOYSA-N
Summenformel: C3H3ClO3
Durchschnittliche Molmasse: 122,51 g/mol
Monoisotopische Masse: 121,97707164

Namen und Bezeichner

Bevorzugter Name: Methyl chloroglyoxylate
IUPAC: methyl 2-chloro-2-oxoacetate
Lokaler Name: Methylchlorglyoxylat
Englischer Name: METHYL OXALYL CHLORIDE
Summenformel: C3H3ClO3
Molmasse: 122.51

Namen und Synonyme

5781-53-3Methyl chlorooxoacetateMethyl chloroglyoxylateMethyl oxalyl chloridemethyl 2-chloro-2-oxoacetateAcetic acid, chlorooxo-, methyl esterChloroglyoxylic Acid Methyl Estermethoxalyl chloride42Z6XG83RQAcetic acid, 2-chloro-2-oxo-, methyl esterEINECS 227-307-4DTXSID9064003

Weitere Namen anzeigen

MONO-METHYL OXALYL CHLORIDEMethyl Oxalyl ChorideMethyl chlorooxoacetate 96%Oxalyl chloride MonoMethyl esterKelex-103orocarbonyL

RefChem:817673DTXCID3042269227-307-4Methyl (Chlorocarbonyl)formatemethyl 2-chloro-2-oxo-acetatemethyl chloro(oxo)acetateMFCD00000705Methyloxalylchloride

Datenbank-Bezeichner

CAS: 5781-53-3
PubChem CID: 79846
DTXSID: DTXSID9064003
UNII: 42Z6XG83RQ
EC Number: 227-307-4
Nikkaji: J218.045F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 98,4

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Siedepunkt: 118 · 118-120 °C (lit.)
Dichte: 1.332 g/mL · 1.332 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.419(lit.)
Flammpunkt: 116 °F · 116 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate
Aggregatzustand: Liquid
Farbe: Clear
Geruch (Odor): Acrid
Wasserlöslichkeit: Miscible with water.
BRN: 1071541 · 1071541
Stabilität: Hygroscopic
InChI: 1S/C3H3ClO3/c1-7-3(6)2(4)5/h1H3
InChIKey: ZXUQEPZWVQIOJE-UHFFFAOYSA-N
SMILES: COC(=O)C(Cl)=O
CAS Datenbank: 5781 · 5781-53-3(CAS DataBase Reference)
EPA chemische Informationen: Acetic acid, chlorooxo-, methyl ester (5781-53-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22282

Chloroglyoxylic acid methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Sicherheitsdaten

F: 9-21
wgk: 3
tsca: TSCA listed
ridadr: UN 2920 8/PG 2
hs_code: 29171900
risk_code: 34-37-10-36-14
hazard_code: C,F
safety_code: 26-36/37/39-45-16
hazard_class: 8
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen · 1 Eintrag

VerwendenMethyl oxalyl chloride is used as a synthetic reagent. It serves as a reagent in the synthesis of fused coumarins, substituted isoxazoles and heterocycles. Further, it is used in intramolecular Wittig reactions, and iron-mediated cleavage of C-C bonds.