Benzonitrile,2-methyl-5-nitro-

Name: Benzonitrile,2-methyl-5-nitro-
SKU: ACM939833
Rating: 5 (1 reviews)

CAS

939-83-3

Catalog Number

ACM939833

Category

Other Products

Molecular Weight

162.15

Molecular Formula

C8H6 N2 O2

COA MSDS SDS Spec Sheet

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Specification

Synonyms

5-Nitro-o-tolunitrile, 2-Methyl-5-nitrobenzonitrile, 5-Nitro-ortho-tolunitrile, 345016_ALDRICH, NSC507493, CID350143, ZINC02566095, ST5114927, 939-83-3

IUPAC Name

2-methyl-5-nitrobenzonitrile

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])C#N

InChI Key

XOSDYLFXPMFRGF-UHFFFAOYSA-N

Boiling Point

291.5ºC at 760mmHg

Melting Point

103.5-107.5ºC

Flash Point

130.1ºC

Density

1.26g/cm³

Exact Mass

162.04300

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Packing Group

III

Safety Description

S22-S36/37

WGK Germany

What is the molecular formula of Benzonitrile, 2-methyl-5-nitro?

The molecular formula of Benzonitrile, 2-methyl-5-nitro is C8H6N2O2.

When was Benzonitrile, 2-methyl-5-nitro created?

Benzonitrile, 2-methyl-5-nitro was created on March 26, 2005.

What is the InChIKey of Benzonitrile, 2-methyl-5-nitro?

The InChIKey of Benzonitrile, 2-methyl-5-nitro is XOSDYLFXPMFRGF-UHFFFAOYSA-N.

How many hydrogen bond acceptors does Benzonitrile, 2-methyl-5-nitro have?

Benzonitrile, 2-methyl-5-nitro has 3 hydrogen bond acceptors.

What is the exact mass of Benzonitrile, 2-methyl-5-nitro?

The exact mass of Benzonitrile, 2-methyl-5-nitro is 162.042927438 g/mol.

How many topological polar surface areas does Benzonitrile, 2-methyl-5-nitro have?

Benzonitrile, 2-methyl-5-nitro has a topological polar surface area of 69.6 Å².

Does Benzonitrile, 2-methyl-5-nitro have any defined atom stereocenter count?

No, Benzonitrile, 2-methyl-5-nitro does not have any defined atom stereocenter count.

How many covalently-bonded unit counts does Benzonitrile, 2-methyl-5-nitro have?

Benzonitrile, 2-methyl-5-nitro has 1 covalently-bonded unit count.

Is Benzonitrile, 2-methyl-5-nitro a canonicalized compound?

Yes, Benzonitrile, 2-methyl-5-nitro is a canonicalized compound.

What is the complexity of Benzonitrile, 2-methyl-5-nitro?

The complexity of Benzonitrile, 2-methyl-5-nitro is 225.

Upstream Synthesis Route 1

7745-93-9
557-21-1

939-83-3

Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 23, p. 6273 - 6278
[2] Patent: WO2006/117669, 2006, A1, . Location in patent: Page/Page column 41; 113

Upstream Synthesis Route 2

7745-93-9
105-56-6

939-83-3

Reference: [1] Organic Letters, 2012, vol. 14, # 14, p. 3644 - 3647

Upstream Synthesis Route 3

529-19-1

939-83-3

Reference: [1] Organic Letters, 2003, vol. 5, # 7, p. 1131 - 1134

Downstream Synthesis Route 1

110-89-4
939-83-3
100-52-7

61599-49-3

Reference: [1]Bulletin de la Societe Chimique de France,1939,vol. <5> 6,p. 1182,1187
[2]Chemische Berichte,1908,vol. 41,p. 2296

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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