Chloromalonaldehyde

HCID 147646CAS 36437-19-1

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Basic information

Standard SMILES: O=CC(Cl)C=O
InChIKey: KTRZQCIGJUWSGE-UHFFFAOYSA-N
Molecular formula: C3H3ClO2
Average molar mass: 106.51 g/mol
Monoisotopic mass: 105.98215702

Overview

structure given in first source

Names & identifiers

Preferred name: Chloromalonaldehyde
IUPAC: 2-chloropropanedial
English name: 2-Chloromalonaldehyde
Molecular formula: C3H3ClO2
Molecular weight: 106.51

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 53.8

Physicochemical properties

Melting point: 140 · 140-145 °C
Boiling point: 111 ℃ · 111℃
Density: 1.261 · 1.261
refractive index: 1.41 · 1.4100 (estimate)
Flash point: 32 ℃ · 32℃
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: DMSO (Slightly), Ethyl Acetate (Slightly, Heated), Methanol (Slightly)
pka: 1.48 · 1.48±0.10(Predicted)
form: Crystalline Powder
color: Brown
InChI: InChI=1S/C3H3ClO2/c4-3(1-5)2-6/h1-3H
InChIKey: KTRZQCIGJUWSGE-UHFFFAOYSA-N
SMILES: C(=O)C(Cl)C=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26
RIDADR: 1759 · 1759
HS Code: 29130000 · 29130000

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 1759
hs_code: 29130000
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37/39-26
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-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.