2-Methyl-3-nitrobenzotrifluoride

Name: 2-Methyl-3-nitrobenzotrifluoride
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CAS No. 6656-49-1
Cat. No. CS-W002209
Purity≥98%
MDL No.MFCD00042322

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
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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2-Methyl-3-nitrobenzotrifluoride|CS-W002209

Structure of 6656-49-1

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Description

2-Methyl-3-nitrobenzotrifluoride features a trifluoromethyl group paired with a nitro substituent in close proximity, creating a highly electron-deficient aromatic core. This combination enables direct coupling reactions under mild conditions, while the methyl group provides steric guidance for regioselective functionalization. The molecule exhibits excellent stability and solubility in common organic solvents, facilitating use in cross-coupling and C–H activation processes.

Application

2-Methyl-3-nitrobenzotrifluoride serves as a versatile building block in medicinal chemistry, enabling direct introduction of trifluoromethyl and nitro functionalities adjacent to a methyl group. Its reactivity facilitates electrophilic substitution, nucleophilic aromatic substitution, and transition-metal-catalyzed coupling reactions under standard conditions. The compound exhibits bench stability and tolerates diverse functional groups, simplifying purification and integration into multi-step syntheses of bioactive molecules and pharmaceutical intermediates.

General Information

CAS No. 6656-49-1
Cat. No. CS-W002209
Purity ≥98%
MDL No. MFCD00042322
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆F₃NO₂
Molecular Weight 205.13
Synonym(s) N-acetyl-2-fluorophenylalanine
SMILES FC(C1=C(C)C([N+]([O-])=O)=CC=C1)(F)F

Computational Chemistry Data

TPSA 43.14
LogP 2.92202
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 1

Safety Information

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GHS Pictogram : N/A	GHS No : N/A
Signal Word : N/A	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : N/A
Precautionary Statements : N/A

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Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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2-Methyl-3-nitrobenzotrifluoride

CAS No. 6656-49-1

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