4-Formyl-3-nitrobenzonitrile

Name: 4-Formyl-3-nitrobenzonitrile
SKU: ACM90178782
Rating: 5 (1 reviews)

CAS

90178-78-2

Catalog Number

ACM90178782

Category

Other Products

Molecular Weight

176.128960 [g/mol]

Molecular Formula

C8H4N2O3

COA MSDS SDS Spec Sheet

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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

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

H-Bond Donor

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 Å².

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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