α,α-Difluoro-3-nitrotoluene

Name: α,α-Difluoro-3-nitrotoluene
Brand: ChemScene
Availability: InStock
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CAS No. 403-25-8
Cat. No. CS-0156982
Purity≥98%
MDL No.MFCD18071057

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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+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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General Information

CAS No. 403-25-8
Cat. No. CS-0156982
Purity ≥98%
MDL No. MFCD18071057
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₇H₅F₂NO₂
Molecular Weight 173.12
Synonym(s) 1-(Difluoromethyl)-3-nitrobenzene
SMILES C1=CC(=CC(=C1)[N+](=O)[O-])C(F)F

Description

α,α-Difluoro-3-nitrotoluene features a para-nitro group and two fluorine atoms at the benzylic position, delivering enhanced electrophilicity and metabolic stability. This combination enables direct functionalization in cross-coupling reactions and serves as a key building block for fluorinated aromatic synthons in medicinal chemistry and agrochemical development.

Application

α,α-Difluoro-3-nitrotoluene serves as a valuable building block for fluorinated aromatic intermediates, enabling direct incorporation of difluoromethyl groups into complex scaffolds. Its stability under standard reaction conditions facilitates subsequent transformations such as nucleophilic substitution and cross-coupling. The ortho-difluoro motif enhances metabolic stability and modulates electronic properties, making it particularly useful in medicinal chemistry and agrochemical research.

Synthesis

Route1
- 99-61-6
- ~99%
- In-stock
  
  403-25-8
References
- MERCK SHARP and DOHME CORP.; MERCK CANADA INC.; ALTMAN, Michael, D.; ANDRESEN, Brian, M.; ARRINGTON, Kenneth, L.; CHILDERS, Kaleen Konrad; DI FRANCESCO, Maria Emilia; DONOFRIO, Anthony; ELLIS, John Michael; FISCHER, Christian; GUERIN, David Joseph; HAIDLE, Andrew, M.; KATTAR, Solomon; KNOWLES, Sandra Lee; LI, Chaomin; LIM, Jongwon; MACHACEK, MIchelle, R.; NORTHRUP, Alan, B.; O'BOYLE, Brendan, M.; OTTE, Ryan, D.; PETROCCHI, Alessia; REUTERSHAN, Michael, H.; ROMEO, Eric; SIU, Tony; TAOKA, Brandon, M.; TROTTER, B. Wesley; ZHOU, Hua; BURCH, Jason; COTE, Bernard; DUPONT-GAUDET, Kristina; FOURNIER, Jean-Francois; GAUTHIER, Jacques Yves; GUAY, Daniel; ROBICHAUD, Joel, S.; GRIMM, Jonathan; MADDESS, Matthew, L.; SCHELL, Adam, J.; SPENCER, Kerrie, B.; WOO, Hyun Chong; BHAT, Sathesh Patent: WO2011/75515 A1, 2011 ; Location in patent: Page/Page column 262 ;
Route2
- 619-28-3
- ~%
- In-stock
  
  403-25-8
References
- van Hove Chem. Zentralbl., 1914 , vol. 85, # I p. 1565

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

Quality Control

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Computational Chemistry Data

TPSA 43.14
LogP 2.5324
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Nitro compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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α,α-Difluoro-3-nitrotoluene

CAS No. 403-25-8

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