3-Chlorocrotonaldehyde

Base Information

• Chemical Name: 3-Chlorocrotonaldehyde
• CAS No.: 1679-41-0
• Molecular Formula: C4H5 Cl O
• Molecular Weight: 104.5349
• DSSTox Substance ID: DTXSID701030918
• Nikkaji Number: J1.596.646G,J465.546J
• Mol file: 1679-41-0.mol

Synonyms:3-Chlorocrotonaldehyde;(Z)-3-chlorobut-2-enal;1679-41-0;CCRIS 7498;3-Chloro-2-butenal;3-CHLOROBUT-2-ENAL;DTXSID701030918;EN300-6948243

Chemical Property of 3-Chlorocrotonaldehyde

Chemical Property:

• Vapor Pressure: 6.46mmHg at 25°C
• Boiling Point: 139.3°Cat760mmHg
• Flash Point: 39.7°C
• Density: 1.081g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 104.0028925
• Heavy Atom Count: 6
• Complexity: 75.6

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC=O)Cl
• Isomeric SMILES: C/C(=C/C=O)/Cl

Technology Process of 3-Chlorocrotonaldehyde

There total 4 articles about 3-Chlorocrotonaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

3-chloro-2-buten-1-ol (37428-46-9,37428-53-8,40605-42-3) → β-chlorocrotonaldehyde (1679-41-0)

Guidance literature:

KMnO₄ on aluminum silicate; at 20 ℃; for 0.666667h;

DOI:10.1007/s00706-006-0506-0

Reference yield:

acetone (67-64-1) → β-chlorocrotonaldehyde (1679-41-0)

Guidance literature:

With N,N-dimethyl-formamide; trichlorophosphate;

Reference yield:

N,N-dimethyl-formamide (68-12-2,33513-42-7) + acetone (67-64-1) → β-chlorocrotonaldehyde (1679-41-0)

Guidance literature:

Multistep reaction; (i) POCl₃, (ii) /BRN= 635680/, (iii) aq. NaOAc;

upstream raw materials:

3-chloro-2-buten-1-ol

acetone

N,N-dimethyl-formamide

trichlorophosphate

Downstream raw materials:

1-(p-methoxyphenylamino)-3-(p-methoxyphenylimino)-1-butene hydrochloride

ethyl 2-phenyl-4-methyl-3-pyridinecarboxylate

Refernces

• 1、 Lou, Ji-Dong,Gao, Chun-Ling,Li, Li,Fang, Zhi-Gang. "An efficient selective oxidation of alcohols with potassium permanganate adsorbed on aluminum silicate under solvent-free conditions and shaking". . p. 1071 - 1074. Retrieved 2007/10/03.
• 2、 Cottrell,Golding,Munter,Watson. "In vitro metabolism of chloroprene: Species differences, epoxide stereochemistry and a de-chlorination pathway". . p. 1552 - 1562. Retrieved 2007/10/03.