Lot numbers can be found on the outside label of a product:
Methyl 2-chloro-4-fluorobenzoate
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CAS No. 85953-29-3
- Cat. No. CS-W008330
- Purity≥96%
- MDL No.MFCD00173937
*For research and further manufacturing use only, not for direct human use.
Structure of 85953-29-3
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General Information
- CAS No. 85953-29-3
- Cat. No. CS-W008330
- Purity ≥96%
- MDL No. MFCD00173937
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₆ClFO₂
- Molecular Weight 188.58
- Synonym(s) 2-Chloro-4-fluorobenzoic Acid Methyl Ester
- SMILES C1=C(C(=CC(=C1)F)Cl)C(OC)=O
Description
Methyl 2-chloro-4-fluorobenzoate features a strategically positioned chloro and fluoro substituent on the aromatic ring, enabling precise electronic tuning for cross-coupling reactions. This bench-stable ester integrates readily into synthetic sequences requiring orthogonal reactivity, offering enhanced solubility in common organic solvents and predictable transformation pathways under standard conditions.
Application
Methyl 2-chloro-4-fluorobenzoate serves as a versatile building block in medicinal chemistry, enabling efficient introduction of ortho-chloro and para-fluoro substituents on aromatic rings. Its ester functionality facilitates downstream transformations such as hydrolysis, nucleophilic substitution, and coupling reactions. The molecule exhibits excellent bench stability and compatibility with standard cross-coupling protocols, supporting the construction of complex heterocyclic scaffolds and API intermediates.
Synthesis
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Route1
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67-56-1 -
In-stock
2252-51-9 - ~97%
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In-stock
85953-29-3
References
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VERTEX PHARMACEUTICALS INCORPORATED Patent: WO2004/46120 A2, 2004 ; Location in patent: Page 175; 176 ; WO 2004/046120 A2
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Route2
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In-stock
1996-41-4 -
79-22-1
- ~%
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In-stock
85953-29-3
References
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US4670046 A1, ;
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Route3
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In-stock
13324-11-3 - ~97%
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In-stock
85953-29-3
References
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LaBeaume, Paul; Placzek, Michael; Daniels, Mathew; Kendrick, Ian; Ng, Patrick; McNeel, Melissa; Afroze, Roushan; Alexander, Abigail; Thomas, Rhiannon; Kallmerten, Amy E.; Jones, Graham B. Tetrahedron Letters, 2010 , vol. 51, # 14 p. 1906 - 1909
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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-H319
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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 26.3
- LogP 2.2657
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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Key Words
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