Cyanomethyl 4-methylbenzenesulfonate

Name: Cyanomethyl 4-methylbenzenesulfonate
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CAS No. 14562-04-0
Cat. No. CS-0109520
Purity≥97%
MDL No.MFCD00019827

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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Cyanomethyl 4-methylbenzenesulfonate|CS-0109520

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General Information

CAS No. 14562-04-0
Cat. No. CS-0109520
Purity ≥97%
MDL No. MFCD00019827
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₉NO₃S
Molecular Weight 211.24
Synonym(s) Cyanomethyl p-toluenesulfonate
SMILES CC1=CC=C(S(=O)(OCC#N)=O)C=C1

Description

Cyanomethyl 4-methylbenzenesulfonate is a bench-stable sulfonate ester featuring a cyanomethyl group and a para-methylbenzenesulfonyl moiety. This compound serves as a selective, moisture-tolerant leaving group in nucleophilic substitution reactions. The electron-deficient sulfonate facilitates efficient displacement under mild conditions, enabling straightforward incorporation into synthetic intermediates.

Application

Cyanomethyl 4-methylbenzenesulfonate serves as a stable, bench-ready sulfonate ester enabling efficient nucleophilic substitution reactions. Its cyanomethyl group facilitates selective functionalization under mild conditions, while the 4-methylbenzenesulfonate moiety provides excellent leaving group ability and ease of purification. This reagent functions effectively in C–C and C–heteroatom bond formation, particularly in the synthesis of alkylated nitriles and heterocyclic scaffolds common in medicinal chemistry.

Synthesis

Route1
- 460-19-5
- 98-59-9
- ~65%
- In-stock
  
  14562-04-0
References
- Pennwalt Corporation Patent: US4029809 A1, 1977 ;
Route2
- 50-00-0
- 151-50-8
- ~%
- In-stock
  
  14562-04-0
References
- Bulletin de la Societe Chimique de France, , p. 995,996, 1000

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 67.16
LogP 1.2239
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 3

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Cyanomethyl 4-methylbenzenesulfonate

CAS No. 14562-04-0

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