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Home > Encyclopedia > 4-Chlorobutyraldehyde diethyl acetal

4-Chlorobutyraldehyde diethyl acetal

4-Chlorobutyraldehyde diethyl acetal structure

4-Chlorobutyraldehyde diethyl acetal 

structure
  • CAS No:

    6139-83-9

  • Formula:

    C8H17ClO2

  • Chemical Name:

    4-Chlorobutyraldehyde diethyl acetal

  • Synonyms:

    Butane,4-chloro-1,1-diethoxy-;Butyraldehyde,4-chloro-,diethyl acetal;4-Chloro-1,1-diethoxybutane;4-Chlorobutyraldehyde diethyl acetal;γ-Chlorobutyraldehyde diethyl acetal;4-Chlorobutanal diethyl acetal;NSC 96467

  • Categories:

    Pharmaceutical Intermediates  >  Bulk Drug Intermediates

Description

Colourless Liquid

4-Chlorobutyraldehyde diethyl acetal Basic Attributes

180.67

180.67

96467

DTXSID30294410

2911000000

Characteristics

18.5

2.1

1.0±0.1 g/cm3

89-92 °C @ Press: 14 Torr

51.1±19.7 °C

1.426

Safety Information

1993

3

26-36/37/39

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, P501

H226

|Warning|H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Chlorobutyraldehyde diethyl acetal Use and Manufacturing

Methods of Manufacturing

Preparation of 4-chlorobutyraldehyde diethyl acetal: A mixture of 13.7 grams (0.092 mole) of 4-chloro-1-acetoxy-1-butene, 100 ml (1.70 mol) of 95percent ethanol, about 5 grams of triethyl orthoformate (added to ensure anhydrous conditions), and 1.40 g of amberlyst 15 was stirred under reflux for 5 hours, at which time GC analysis indicated completion of the reaction.Workup and distillation as described above afforded 10.82 g (65percent yield) of product having a boiling point of 45-50° C. at 1 mm Hg.

Uses

intermediate for Sumatriptan, Rizatriptan, Almotriptan, Zolmitriptan

Computed Properties

Molecular Weight:180.67
XLogP3:2.1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:180.0917075
Monoisotopic Mass:180.0917075
Topological Polar Surface Area:18.5
Heavy Atom Count:11
Complexity:72.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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