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Merck
CN

343935

4-Chlorobutyryl chloride

technical grade, 95%

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About This Item

Linear Formula:
Cl(CH2)3COCl
CAS Number:
4635-59-0
Molecular Weight:
141.00
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24861217
EC Number:
225-059-1
Beilstein/REAXYS Number:
773860
MDL number:
MFCD00000754
Assay:
95%
Form:
liquid

Key Documents

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InChI key

CDIIZULDSLKBKV-UHFFFAOYSA-N

InChI

1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2

SMILES string

ClCCCC(Cl)=O

grade

technical grade

vapor pressure

3 mmHg ( 20 °C)

assay

95%

form

liquid

autoignition temp.

824 °F

refractive index

n20/D 1.461 (lit.)

bp

173-174 °C (lit.)

density

1.26 g/mL at 25 °C (lit.)

functional group

acyl chloride, chloro

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General description

4-Chlorobutyryl chloride is a chloroacyl chloride. It undergoes coupling with 4-carboxyphenylboronic acid under standard Suzuki coupling conditions [Pd(PPh3)4, Na2CO3, DME/H2O] to give 2′-methyl-4′-(2-oxo-1-pyrrolidinyl)biphenyl-4-carboxylic acid. Synthesis of 4-chlorobutyryl chloride using γ-butyroctone has been reported.3

Application

4-Chlorobutyryl chloride may be used in the radiosynthesis of (11)C-levetiracetam, a potential marker for PET imaging of SV2A expression. It may be used in the preparation of N-chloroacyl-6-O-triphenylmethylchitosans.

signalword

Danger

Hazard Classifications

Acute Tox. 2 Inhalation - Acute Tox. 4 Oral - Aquatic Acute 1 - Eye Dam. 1 - Met. Corr. 1 - Skin Corr. 1A

Storage Class

6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials

wgk

WGK 1

flash_point_f

185.0 °F

flash_point_c

85 °C

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
STBL0196
STBJ7440
STBJ5552
STBG5800V
S90649V

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Multikilogram-scale synthesis of a biphenyl carboxylic acid derivative using a Pd/C-mediated suzuki coupling approach.
Ennis DS, et al.
Organic Process Research & Development, 3(4), 248-252 (1999)
Jukka Holappa et al.
Biomacromolecules, 6(2), 858-863 (2005-03-15)
An efficient synthetic route was developed for the mild chloroacylation of chitosan with different chloroacyl chlorides. Full N-chloroacylation was obtained with this procedure without any O-acylation, and products having lower degrees of substitution can also be produced. Organo-soluble 6-O-triphenylmethylchitosan was
Hancheng Cai et al.
ACS medicinal chemistry letters, 5(10), 1152-1155 (2014-10-15)
The multistep preparation of (11)C-levetiracetam ((11)C-LEV) was carried out by a one-pot radiosynthesis with 8.3 ± 1.6% (n = 8) radiochemical yield in 50 ± 5.0 min. Briefly, the propionaldehyde was converted to propan-1-imine in situ as labeling precursor by

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