Lot numbers can be found on the outside label of a product:
4-Bromo-3-fluorophenylacetonitrile
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CAS No. 499983-13-0
- Cat. No. CS-W007904
- Purity≥97%
- MDL No.MFCD12756199
*For research and further manufacturing use only, not for direct human use.
Structure of 499983-13-0
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General Information
- CAS No. 499983-13-0
- Cat. No. CS-W007904
- Purity ≥97%
- MDL No. MFCD12756199
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₅BrFN
- Molecular Weight 214.03
- Synonym(s) 4-Bromo-3-fluorobenzyl cyanide
- SMILES BrC1=C(C=C(C=C1)CC#N)F
Description
4-Bromo-3-fluorophenylacetonitrile features a strategically positioned bromine and fluorine substituent on the phenyl ring, enabling selective cross-coupling reactions. The nitrile group provides a handle for further functionalization, while the halogen atoms facilitate palladium-catalyzed transformations under mild conditions. This compound serves as a key intermediate in the synthesis of bioactive molecules and advanced materials.
Application
4-Bromo-3-fluorophenylacetonitrile serves as a versatile building block in medicinal chemistry, enabling efficient construction of biologically relevant heterocycles via palladium-catalyzed cross-coupling reactions. The ortho-halogenated arylacetonitrile motif offers excellent functional group tolerance and bench stability, facilitating downstream transformations such as nucleophilic addition and cyclization. Its compatibility with standard synthetic workflows makes it ideal for rapid scaffold diversification in API development.
Synthesis
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Route1
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In-stock
127425-73-4 -
143-33-9 - ~%
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In-stock
499983-13-0
References
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Peretto, Ilaria; Radaelli, Stefano; Parini, Carlo; Zandi, Michele; Raveglia, Luca F.; Dondio, Giulio; Fontanella, Laura; Misiano, Paola; Bigogno, Chiara; Rizzi, Andrea; Riccardi, Benedetta; Biscaioli, Marcello; Marchetti, Silvia; Puccini, Paola; Catinella, Silvia; Rondelli, Ivano; Cenacchi, Valentina; Bolzoni, Pier Tonino; Caruso, Paola; Villetti, Gino; Facchinetti, Fabrizio; Del Giudice, Elda; Moretto, Nadia; Imbimbo, Bruno P. Journal of Medicinal Chemistry, 2005 , vol. 48, # 18 p. 5705 - 5720
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Route2
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In-stock
127425-73-4
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773837-37-9
- ~57%
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In-stock
499983-13-0
References
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Chiesi Farmaceutici S.p.A. Patent: US2011/39934 A1, 2011 ; Location in patent: Page/Page column 5 ;
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Route3
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143-33-9
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In-stock
222978-01-0 - ~%
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In-stock
499983-13-0
References
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MERCK FROSST CANADA and CO. Patent: WO2005/56529 A1, 2005 ; Location in patent: Page/Page column 37 ; WO 2005/056529 A1
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS06
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Signal Word : Danger
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UN#: 3439
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Class : 6.1
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Packing Group : Ⅲ
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Hazard Statements : H302+H312-H315-H319-H331-H335
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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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Quality Control
Computational Chemistry Data
- TPSA 23.79
- LogP 2.65428
- H_Acceptors 1
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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