tert-Butyl 3-fluoro-4-nitrobenzoate

Name: tert-Butyl 3-fluoro-4-nitrobenzoate
Brand: ChemScene
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CAS No. 157665-52-6
Cat. No. CS-0127791
Purity≥98%
MDL No.None

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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tert-Butyl 3-fluoro-4-nitrobenzoate|CS-0127791

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Description

tert-Butyl 3-fluoro-4-nitrobenzoate features a fluorinated aromatic core paired with a nitro group at the para position, enabling selective electrophilic substitution and serving as a key intermediate in medicinal chemistry. The tert-butyl ester facilitates protection and subsequent cleavage under mild acidic conditions. This compound exhibits enhanced stability and solubility in organic solvents, supporting efficient synthetic transformations in complex molecule assembly.

Application

tert-Butyl 3-fluoro-4-nitrobenzoate serves as a versatile building block in medicinal chemistry, enabling regioselective functionalization via the orthogonal reactivity of its fluoro and nitro groups. The tert-butyl ester provides bench stability and facile removal under mild acidic conditions, while the electron-withdrawing nitro group enhances electrophilicity for nucleophilic substitution or metal-catalyzed coupling reactions. This compound functions effectively in the synthesis of fluorinated aromatic scaffolds relevant to pharmaceutical development.

General Information

CAS No. 157665-52-6
Cat. No. CS-0127791
Purity ≥98%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₁H₁₂FNO₄
Molecular Weight 241.22
Synonym(s) Benzoic acid, 3-fluoro-4-nitro-, 1,1-dimethylethyl ester
SMILES O=C(OC(C)(C)C)C1=CC=C([N+]([O-])=O)C(F)=C1

Computational Chemistry Data

TPSA 69.44
LogP 2.6892
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 2

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-P330-P362+P364-P405-P501

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Other Classifications

Building Blocks Functional Group Fluoride

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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tert-Butyl 3-fluoro-4-nitrobenzoate

CAS No. 157665-52-6

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