CAS
901773-53-3 Purity
96%
901773-53-3 Purity
96%
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4-Formyl-3-nitrobenzonitrile
CAS
90178-78-2
Catalog Number
ACM90178782
Category
Other Products
Molecular Weight
176.128960 [g/mol]
Molecular Formula
C8H4N2O3
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Specification
Synonyms
4-formyl-3-nitrobenzonitrile, 90178-78-2, BENZONITRILE, 4-FORMYL-3-NITRO-, AGN-PC-00LMVC, 4-formyl-3-nitro-benzonitrile, CTK8C1018, ANW-65732, AKOS006303390, AB58394, AK-89094, BD165372, KB-242203, AM20041361
IUPAC Name
4-formyl-3-nitrobenzonitrile
Canonical SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])C=O
InChI Key
KNKVNTDAQHBEAW-UHFFFAOYSA-N
Boiling Point
354.6ºC at 760 mmHg
Flash Point
168.3ºC
Density
1.4 g/cm³
Exact Mass
176.02200
H-Bond Acceptor
4
H-Bond Donor
0
What is the molecular formula of 4-Formyl-3-nitrobenzonitrile?
The molecular formula of 4-Formyl-3-nitrobenzonitrile is C8H4N2O3.
When was 4-Formyl-3-nitrobenzonitrile created in PubChem?
4-Formyl-3-nitrobenzonitrile was created in PubChem on February 8, 2007.
What is the molecular weight of 4-Formyl-3-nitrobenzonitrile?
The molecular weight of 4-Formyl-3-nitrobenzonitrile is 176.13 g/mol.
What is the InChI of 4-Formyl-3-nitrobenzonitrile?
The InChI of 4-Formyl-3-nitrobenzonitrile is InChI=1S/C8H4N2O3/c9-4-6-1-2-7(5-11)8(3-6)10(12)13/h1-3,5H.
How many hydrogen bond acceptor counts does 4-Formyl-3-nitrobenzonitrile have?
4-Formyl-3-nitrobenzonitrile has 4 hydrogen bond acceptor counts.
What is the topological polar surface area of 4-Formyl-3-nitrobenzonitrile?
The topological polar surface area of 4-Formyl-3-nitrobenzonitrile is 86.7 Ų.
How many rotatable bond counts does 4-Formyl-3-nitrobenzonitrile have?
4-Formyl-3-nitrobenzonitrile has 1 rotatable bond count.
Is 4-Formyl-3-nitrobenzonitrile a canonicalized compound according to PubChem?
Yes, 4-Formyl-3-nitrobenzonitrile is a canonicalized compound in PubChem.
What is the formal charge of 4-Formyl-3-nitrobenzonitrile?
The formal charge of 4-Formyl-3-nitrobenzonitrile is 0.
How many heavy atom counts are there in 4-Formyl-3-nitrobenzonitrile?
There are 13 heavy atom counts in 4-Formyl-3-nitrobenzonitrile.
Upstream Synthesis Route 1
- 61293-30-9
- 90178-78-2
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 10, p. 2468 - 2485
[2] Patent: EP1719767, 2006, A1, . Location in patent: Page/Page column 24-28; 41
Upstream Synthesis Route 2
- 939-79-7
- 90178-78-2
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 10, p. 2468 - 2485
[2] Helvetica Chimica Acta, 1920, vol. 3, p. 148
Upstream Synthesis Route 3
- 90178-79-3
- 90178-78-2
Reference: [1] Liebigs Annalen der Chemie, 1984, vol. 1984, # 3, p. 409 - 425
Downstream Synthesis Route 1
- 75-52-5
- 90178-78-2
- 98591-92-5
Reference: [1]Journal of Organic Chemistry,1957,vol. 22,p. 1636,1640
Downstream Synthesis Route 2
- 90178-78-2
- 53643-43-9
- 104291-68-1
Reference: [1]Liebigs Annalen der Chemie,1986,vol. 1986,p. 2164 - 2178
Downstream Synthesis Route 3
- 90178-78-2
- 90178-75-9
- 90178-62-4
Reference: [1]Liebigs Annalen der Chemie,1984,vol. 1984,p. 409 - 425
* For details of the synthesis route, please refer to the original source to ensure accuracy.
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