Lot numbers can be found on the outside label of a product:
Theophylline impurity 9
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CAS No. 42772-85-0
- Cat. No. CS-0127703
- Purity≥95%
- MDL No.MFCD27950701
*For research and further manufacturing use only, not for direct human use.
Structure of 42772-85-0
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General Information
- CAS No. 42772-85-0
- Cat. No. CS-0127703
- Purity ≥95%
- MDL No. MFCD27950701
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₁₂O₄S
- Molecular Weight 216.26
- Synonym(s) None
- SMILES O=S(C1=CC=C(C)C=C1)(OCCO)=O
Description
2-Hydroxyethyl 4-methylbenzenesulfonate serves as a stable, bench-ready sulfonate ester for nucleophilic substitution reactions. The para-methyl group enhances electron density at the aromatic ring, improving reactivity in coupling processes. This hydroxyl-bearing sulfonate integrates cleanly into functionalized intermediates under mild conditions, enabling efficient synthesis of ether-linked architectures in medicinal chemistry and materials science applications.
Application
2-Hydroxyethyl 4-methylbenzenesulfonate serves as a reliable sulfonate ester for nucleophilic substitution reactions, enabling efficient ether formation under mild conditions. Its bench-stable nature and compatibility with diverse functional groups make it a practical choice for protecting group manipulations and synthetic intermediates in medicinal chemistry workflows.
Synthesis
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Route1
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In-stock
107-21-1 -
98-59-9 - ~57%
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In-stock
42772-85-0
References
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Wyeth Patent: US2008/96903 A1, 2008 ; Location in patent: Page/Page column 20 ;
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Route2
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In-stock
107-21-1
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98-59-9
- ~81%
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In-stock
42772-85-0
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6315-52-2
References
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Bradshaw, Jerald S.; Krakowiak, Krzysztof E.; LindH, Gypzy C.; Izatt, Reed M. Tetrahedron, 1987 , vol. 43, # 19 p. 4271 - 4276
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Route3
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104-15-4
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In-stock
107-21-1
- ~86%
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In-stock
42772-85-0
References
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Choudary, Boyapati M.; Chowdari, Naidu S.; Kantam, Mannepalli L. Tetrahedron, 2000 , vol. 56, # 37 p. 7291 - 7298
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 63.6
- LogP 0.69262
- H_Acceptors 4
- H_Donors 1
- Rotatable_Bonds 4
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Key Words
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