Lot numbers can be found on the outside label of a product:
4-Amino-3-methylbenzonitrile
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CAS No. 78881-21-7
- Cat. No. CS-W011091
- Purity≥95%
- MDL No.MFCD02093969
*For research and further manufacturing use only, not for direct human use.
Structure of 78881-21-7
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General Information
- CAS No. 78881-21-7
- Cat. No. CS-W011091
- Purity ≥95%
- MDL No. MFCD02093969
- Storage RT, protect from light
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₈N₂
- Molecular Weight None
- Synonym(s) 4-Cyano-o-toluidine
- SMILES NC1=C(C=C(C#N)C=C1)C
Description
4-Amino-3-methylbenzonitrile features a strategically positioned amino group adjacent to a nitrile, enabling direct functionalization in pharmaceutical intermediates. The methyl substituent enhances electron density at the aromatic ring, improving reactivity in coupling processes. This bench-stable, moisture-tolerant compound integrates seamlessly into multi-step syntheses requiring controlled polarity and regioselective transformations.
Application
4-Amino-3-methylbenzonitrile serves as a versatile building block for pharmaceutical and agrochemical synthesis, enabling efficient access to substituted benzimidazoles, quinolines, and other heterocyclic scaffolds. Its ortho-directed reactivity facilitates regioselective functionalization, while the amino and nitrile groups offer complementary handles for derivatization. The compound exhibits good bench stability and is amenable to standard purification techniques, supporting its use in multi-step synthetic sequences.
Synthesis
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Route1
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In-stock
96784-54-2 - ~94%
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In-stock
78881-21-7
References
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Choi-Sledeski, Yong Mi; McGarry, Daniel G.; Green, Daniel M.; Mason, Helen J.; Becker, Michael R.; Davis, Roderick S.; Ewing, William R.; Dankulich, William P.; Manetta, Vincent E.; Morris, Robert L.; Spada, Alfred P.; Cheney, Daniel L.; Brown, Karen D.; Colussi, Dennis J.; Valeria, Chu; Heran, Christopher L.; Morgan, Suzanne R.; Bentley, Ross G.; Leadley, Robert J.; Maignan, Sebastien; Guilloteau, Jean-Pierre; Dunwiddie, Christopher T.; Pauls, Henry W. Journal of Medicinal Chemistry, 1999 , vol. 42, # 18 p. 3572 - 3587
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Route2
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In-stock
13194-68-8 - ~70%
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In-stock
78881-21-7
References
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Amorepacific Corporation Patent: EP1862454 A1, 2007 ; Location in patent: Page/Page column 17 ; EP 1862454 A1
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Route3
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In-stock
13194-68-8
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544-92-3 - ~70%
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In-stock
78881-21-7
References
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AMOREPACIFIC CORPORATION Patent: WO2006/101318 A1, 2006 ; Location in patent: Page/Page column 90 ; WO 2006/101318 A1
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Safety Information
Download SDS|
GHS Pictogram :
N/A
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GHS No : N/A
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Signal Word : N/A
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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 : N/A
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Precautionary Statements : N/A
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Quality Control
Computational Chemistry Data
- TPSA 49.81
- LogP 1.4489
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 0
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Key Words
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