Chloromalonaldehyde

HCID 147646CAS 36437-19-1

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Grundinformationen

Standard-SMILES: O=CC(Cl)C=O
InChIKey: KTRZQCIGJUWSGE-UHFFFAOYSA-N
Summenformel: C3H3ClO2
Durchschnittliche Molmasse: 106,51 g/mol
Monoisotopische Masse: 105,98215702

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: Chloromalonaldehyde
IUPAC: 2-chloropropanedial
Englischer Name: 2-Chloromalonaldehyde
Summenformel: C3H3ClO2
Molmasse: 106.51

Namen und Synonyme

36437-19-1ChloromalonaldehydeRefChem:1254322-CHLOROMALONALDEHYDE2-chloropropanedialPropanedial, chloro-2-Chloro-1,3-propanedialMFCD01320489C3H3ClO2Chloromalonaldehyde; Chloromalondialdehyde; Chloromalonic dialdehydechloropropanedialchloromalonalde-hyde

Weitere Namen anzeigen

2-chloroaldehyde2-cloroMalonaldehydePropanedial, 2-chloro-

2-Chloro-1,3-propanedial; Chloromalonaldehyde; Chloromalondialdehyde; Chloromalonic Dialdehydechloromalondialdehyde2-chloro-malonaldehydeChloromalonic dialdehyde2-chloropropane-1,3-dial2-Chloromalonaldehyde,95%2-Chloromalonaldehyde ,94%SCHEMBL225685

Datenbank-Bezeichner

CAS: 36437-19-1
PubChem CID: 147646
DTXSID: DTXSID50957772
EC Number: 689-033-5
Nikkaji: J555.913H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 53,8

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-145 °C
Siedepunkt: 111 ℃ · 111℃
Dichte: 1.261 · 1.261
Brechungsindex: 1.41 · 1.4100 (estimate)
Flammpunkt: 32 ℃ · 32℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: DMSO (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
pka: 1.48 · 1.48±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Brown
InChI: InChI=1S/C3H3ClO2/c4-3(1-5)2-6/h1-3H
InChIKey: KTRZQCIGJUWSGE-UHFFFAOYSA-N
SMILES: C(=O)C(Cl)C=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

ridadr: 1759
hs_code: 29130000
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36/37/39-26

Chemie und Industrie

Anwendungen

Verwenden2-Chloromalonaldehyde is used in the synthesis of novel heterocyclic acetyl coenzyme-A carboxylase inhibitors. Also used in the production of aldose reductase inhibitors used in the treatment of diabetes mellitus.