Lot numbers can be found on the outside label of a product:
4-Isopropyl-1-methyl-2-nitrobenzene
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CAS No. 943-15-7
- Cat. No. CS-W017273
- Purity≥97%
- MDL No.MFCD00007176
*For research and further manufacturing use only, not for direct human use.
Structure of 943-15-7
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General Information
- CAS No. 943-15-7
- Cat. No. CS-W017273
- Purity ≥97%
- MDL No. MFCD00007176
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₃NO₂
- Molecular Weight 179.22
- Synonym(s) 4-Isopropyl-2-nitrotoluene
- SMILES CC(C1=CC([N+]([O-])=O)=C(C=C1)C)C
Description
4-Isopropyl-1-methyl-2-nitrobenzene features a nitro group at the para position relative to the isopropyl substituent, enhancing electron withdrawal and directing electrophilic substitution. The methyl and isopropyl groups provide steric bulk and solubility in organic media. This compound serves as a key intermediate in synthesizing functionalized aromatic systems for pharmaceutical and agrochemical applications.
Application
4-Isopropyl-1-methyl-2-nitrobenzene serves as a versatile aromatic building block in medicinal chemistry, enabling direct functionalization at the nitro group for subsequent reduction to an amine or coupling reactions. Its ortho-substituted nitro and methyl groups provide steric and electronic modulation, enhancing regioselectivity in downstream transformations. The isopropyl moiety contributes favorable lipophilicity and metabolic stability, making it a practical scaffold for API development. Bench-stable and compatible with standard synthetic workflows, it facilitates efficient access to complex heterocyclic systems and drug candidates.
Synthesis
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Route1
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99-87-6 - ~25%
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99-99-0
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In-stock
943-15-7
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118297-28-2
References
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Tetrahedron Letters, , vol. 29, # 16 p. 1999 - 2000
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Route2
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99-87-6
- ~%
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In-stock
943-15-7
References
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Journal of the American Chemical Society, , vol. 44, p. 1779 Journal of the American Pharmaceutical Association (1912-1977), vol. 12, p. 298 Chem. Zentralbl., , vol. 94, # III p. 1356 Journal of the American Chemical Society, , vol. 43, p. 2613
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Route3
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99-87-6
- ~72%
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99-99-0
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In-stock
943-15-7
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35480-94-5
References
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Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), , p. 1606 - 1616
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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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 : H302
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Precautionary Statements : P264-P270-P330-P501
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Quality Control
Computational Chemistry Data
- TPSA 43.14
- LogP 3.02662
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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