1-Bromo-5-chloro-2-methyl-3-nitrobenzene

Name: 1-Bromo-5-chloro-2-methyl-3-nitrobenzene
Brand: ChemScene
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CAS No. 885518-95-6
Cat. No. CS-0036698
Molecule weight250.48
Purity≥96%
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+
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1-Bromo-5-chloro-2-methyl-3-nitrobenzene|CS-0036698

Structure of 885518-95-6

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General Information

CAS No. 885518-95-6
Cat. No. CS-0036698
Purity ≥96%
MDL No. None
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅BrClNO₂
Molecular Weight 250.48
Synonym(s) 2-Bromo-4-chloro-6-nitrotoluene
SMILES CC1=C(C=C(C=C1[N+](=O)[O-])Cl)Br

Description

1-Bromo-5-chloro-2-methyl-3-nitrobenzene features a highly functionalized aromatic core with complementary halogen and nitro groups, enabling selective cross-coupling and electrophilic substitution. The methyl group enhances regioselectivity in downstream transformations, while the electron-deficient ring facilitates nucleophilic displacement under mild conditions. This compound serves as a robust scaffold for advanced synthetic sequences in pharmaceutical and materials chemistry.

Application

1-Bromo-5-chloro-2-methyl-3-nitrobenzene serves as a versatile building block for constructing substituted heterocycles and functionalized aryl scaffolds. Its orthogonal halogenation pattern enables sequential cross-coupling reactions, while the nitro group provides a handle for reduction and further derivatization. Bench-stable and compatible with standard Pd-catalyzed coupling protocols, it facilitates efficient synthesis of complex molecular architectures in medicinal chemistry and materials science workflows.

Safety Information

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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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 43.14
LogP 3.31912
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Functional Group Bromide

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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1-Bromo-5-chloro-2-methyl-3-nitrobenzene

CAS No. 885518-95-6

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