CAS
96774-55-9 Purity
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96774-55-9 Purity
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3-Methyl-4-nitrobenzonitrile
CAS
96784-54-2
Catalog Number
ACM96784542
Category
Other Products
Molecular Weight
162.14
Molecular Formula
C8H6N2O2
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- Product Description
- Case Study
- Custom Reviews
- Custom Q&A
- Synthetic Use
- Related Resources
What is the molecular formula of 3-Methyl-4-nitrobenzonitrile?
The molecular formula of 3-Methyl-4-nitrobenzonitrile is C8H6N2O2.
When was 3-Methyl-4-nitrobenzonitrile first created?
3-Methyl-4-nitrobenzonitrile was first created in 2005-07-19.
What is the molecular weight of 3-Methyl-4-nitrobenzonitrile?
The molecular weight of 3-Methyl-4-nitrobenzonitrile is 162.15 g/mol.
How is the InChI of 3-Methyl-4-nitrobenzonitrile computed?
The InChI of 3-Methyl-4-nitrobenzonitrile is computed by InChI 1.0.6.
What is the Canonical SMILES of 3-Methyl-4-nitrobenzonitrile?
The Canonical SMILES of 3-Methyl-4-nitrobenzonitrile is CC1=C(C=CC(=C1)C#N)[N+](=O)[O-].
What is the CAS number of 3-Methyl-4-nitrobenzonitrile?
The CAS number of 3-Methyl-4-nitrobenzonitrile is 96784-54-2.
How many hydrogen bond donor counts are there in 3-Methyl-4-nitrobenzonitrile?
There are 0 hydrogen bond donor counts in 3-Methyl-4-nitrobenzonitrile.
What is the topological polar surface area of 3-Methyl-4-nitrobenzonitrile?
The topological polar surface area of 3-Methyl-4-nitrobenzonitrile is 69.6 Ų.
Is 3-Methyl-4-nitrobenzonitrile a canonicalized compound?
Yes, 3-Methyl-4-nitrobenzonitrile is a canonicalized compound.
How many defined atom stereocenter counts are there in 3-Methyl-4-nitrobenzonitrile?
There are 0 defined atom stereocenter counts in 3-Methyl-4-nitrobenzonitrile.
Upstream Synthesis Route 1
- 99584-85-7
- 96784-54-2
Reference: [1] Patent: WO2014/172871, 2014, A1, . Location in patent: Page/Page column 88
Upstream Synthesis Route 2
- 3113-71-1
- 70-55-3
- 96784-54-2
Reference: [1] Patent: EP655439, 1995, A2,
Downstream Synthesis Route 1
- 96784-54-2
- 105191-13-7
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 3, p. 561 - 566
[2] Journal of Organic Chemistry, 1953, vol. 18, p. 345,356
Downstream Synthesis Route 2
- 96784-54-2
- 78881-21-7
Reference: [1]Patent: WO2014/172871,2014,A1 .Location in patent: Page/Page column 88
[2]Justus Liebigs Annalen der Chemie,1867,vol. 144,p. 182
[3]Journal of the Chemical Society. Perkin transactions I,1973,p. 2940 - 2948
[4]Patent: US5034410,1991,A
Downstream Synthesis Route 3
- 96784-54-2
- 90178-71-5
- 90178-67-9
Reference: [1]Journal of the Chemical Society,1933,p. 1400,1403
Downstream Synthesis Route 4
- 96784-54-2
- 90208-22-3
- 90178-83-9
Reference: [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 3572 - 3587
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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