Hex-5-yn-1-yl 4-methylbenzenesulfonate

Name: Hex-5-yn-1-yl 4-methylbenzenesulfonate
Brand: ChemScene
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CAS No. 76911-01-8
Cat. No. CS-0608661
Purity≥98%
MDL No.MFCD20039916

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HazMat Fee

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Each bottle is packed as an Excepted Quantity, with a maximum of 1g for items in class 6.1 packing group I or II, and up to 25g for all other hazardous materials.

If shipping is charged to your FedEx account, the HazMat fee will be billed directly by the courier. Otherwise, the fee will be included on your invoice. To help you avoid the HazMat fee, we can package a 5g order of a class 6.1 packing group I or II material as five separate 1g units, and a 100g order of any other dangerous good as four 25g units. This packaging adjustment will be made unless you instruct otherwise on your purchase order. Below, you will find the fee schedule from FedEx for handling hazardous materials.

Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

An item is classified as a dangerous good if our website displays Hazardous Material (HazMat) information for it.

There is a HazMat shipping fee for each item that qualifies as a dangerous good. Please contact our quotation team via email to confirm the details.

*For research and further manufacturing use only, not for direct human use.

Hex-5-yn-1-yl 4-methylbenzenesulfonate|CS-0608661

Structure of 76911-01-8

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General Information

CAS No. 76911-01-8
Cat. No. CS-0608661
Purity ≥98%
MDL No. MFCD20039916
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₁₆O₃S
Molecular Weight 252.33
Synonym(s) None
SMILES O=S(=O)(OCCCCC#C)C1=CC=C(C=C1)C

Synthesis

Route1
- In-stock
  
  928-90-5
- 98-59-9
- ~99%
- In-stock
  
  76911-01-8
References
- Davison, Edwin C.; Fox, Martin E.; Holmes, Andrew B.; Roughley, Stephen D.; Smith, Catherine J.; Williams, Geoffrey M.; Davies, John E.; Raithby, Paul R.; Adams, Joseph P.; Forbes, Ian T.; Press, Neil J.; Thompson, Mervyn J. Journal of the Chemical Society. Perkin Transactions 1, 2002 , # 12 p. 1494 - 1514
Route2
- In-stock
  
  928-90-5
- In-stock
  
  98-68-0
- ~83%
- In-stock
  
  76911-01-8
References
- Zammit, Steven C.; Cox, Alison J.; Gow, Renae M.; Zhang, Yuan; Gilbert, Richard E.; Krum, Henry; Kelly, Darren J.; Williams, Spencer J. Bioorganic and Medicinal Chemistry Letters, 2009 , vol. 19, # 24 p. 7003 - 7006
Route3
- In-stock
  
  928-90-5
- ~%
- In-stock
  
  76911-01-8
References
- MERCK EPROVA AG Patent: WO2008/125615 A1, 2008 ; Location in patent: Page/Page column 41-42 ;

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

Quality Control

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Computational Chemistry Data

TPSA 43.37
LogP 2.50382
H_Acceptors 3
H_Donors 0
Rotatable_Bonds 6

Other Classifications

Building Blocks Functional Group Sulfonate

Building Blocks Functional Group Alkyne

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Conjugation Chemistry/Click Chemistry Terminal Alkynes

Chemical Biology Pharmaceutical Development and Drug Discovery Research Conjugation Chemistry/Click Chemistry Terminal Alkynes

Key Words

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Hex-5-yn-1-yl 4-methylbenzenesulfonate

CAS No. 76911-01-8

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