Lot numbers can be found on the outside label of a product:
2-Isocyanato-1-methoxy-4-(trifluoromethyl)benzene
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CAS No. 16588-75-3
- Cat. No. CS-M2408
- Purity≥98%
- MDL No.MFCD07644613
*For research and further manufacturing use only, not for direct human use.
Structure of 16588-75-3
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General Information
- CAS No. 16588-75-3
- Cat. No. CS-M2408
- Purity ≥98%
- MDL No. MFCD07644613
- Storage 4°C, sealed storage, away from moisture
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₆F₃NO₂
- Molecular Weight 217.14
- Synonym(s) 2-METHOXY-5-TRIFLUOROMETHYLPHENYL ISOCYANATE
- SMILES COC1=CC=C(C(F)(F)F)C=C1N=C=O
Description
2-Isocyanato-1-methoxy-4-(trifluoromethyl)benzene features a trifluoromethyl group that enhances electron-withdrawal and metabolic stability, while the methoxy substituent improves solubility. The isocyanato functionality enables efficient coupling in polymer synthesis and bioconjugation workflows under mild conditions.
Application
2-Isocyanato-1-methoxy-4-(trifluoromethyl)benzene serves as a versatile building block for isocyanate-functionalized aromatic scaffolds, enabling efficient incorporation into ureas, carbamates, and polyurethanes. The trifluoromethyl group enhances metabolic stability and lipophilicity, while the methoxy substituent provides moderate electronic modulation. Its bench-stable isocyanate functionality facilitates straightforward coupling with alcohols and amines under mild conditions, offering reliable access to functionalized intermediates in medicinal chemistry and materials science applications.
Synthesis
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Route1
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In-stock
349-65-5 -
503-38-8 - ~86%
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In-stock
16588-75-3
References
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BAYER HEALTHCARE AG Patent: WO2004/72048 A1, 2004 ; Location in patent: Page/Page column 25 ;
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Route2
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284670-99-1
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In-stock
349-65-5
- ~%
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In-stock
16588-75-3
References
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Riedl, Bernd; Dumas, Jacques; Khire, Uday; Lowinger, Timothy B.; Scott, William J.; Smith, Roger A.; Wood, Jill E.; Monahan, Mary-Katherine; Natero, Reina; Renick, Joel; Sibley, Robert N. Patent: US2001/11135 A1, 2001 ; US 20010011135 A1 Title/Abstract Full Text Show Details BAYER CORPORATION Patent: US2002/165394 A1, 2002 ; US 20020165394 A1 Title/Abstract Full Text Show Details BAYER CORPORATION Patent: US2003/181442 A1, 2003 ;
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References
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Wunberg, Tobias; Baumeister, Judith; Betz, Ulrich; Jeske, Mario; Kleymann, Gerald; Lampe, Thomas; Nikolic, Susanne; Reefshlager, Jurgen; Schohe-Loop, Rudolf; Submeier, Frank; Zimmermann, Holger; Grosser, Rolf; Henninger, Kerstin; Hewlett, Guy; Keldenich, Jorg; Kramer, Thomas; Nell, Peter; Lin, Tse-I Patent: US2007/66622 A1, 2007 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS05,GHS06,GHS08
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Signal Word : Danger
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UN#: 2928
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Class : 6.1,8
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Packing Group : Ⅱ
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Hazard Statements : H302-H311-H314-H317-H330-H334
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Precautionary Statements : P260-P261-P264-P270-P271-P272-P280-P284-P301+P330+P331-P302+P352-P304+P340-P330-P361+P364-P362+P364-P363-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 38.66
- LogP 2.6813
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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