2-methyl-6-nitrobenzonitrile

Name: 2-methyl-6-nitrobenzonitrile
SKU: ACM1885763
Rating: 5 (1 reviews)

CAS

1885-76-3

Catalog Number

ACM1885763

Category

Other Products

Molecular Weight

162.15

Molecular Formula

C8H6N2O2

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Specification

Synonyms

6-Nitro-o-tolunitrile, 2-Methyl-6-nitrobenzonitrile, 6-Nitro-2-toluonitrile, Ambnee4034701, 188719_ALDRICH, Jsp003869, MolPort-003-927-345, ZINC01995122, CID74669, EINECS 217-553-0, M0867, InChI=1/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H, 1885-76-3

IUPAC Name

2-methyl-6-nitrobenzonitrile

Canonical SMILES

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

InChI Key

BOTPDHNZLRJZOO-UHFFFAOYSA-N

Boiling Point

326.2ºC at 760mmHg

Melting Point

108-110ºC(lit.)

Flash Point

151.1ºC

Density

1.26g/cm³

EC Number

217-553-0

Exact Mass

162.04300

Hazard Statements

Xn: Harmful;

H-Bond Acceptor

H-Bond Donor

Safety Description

26-36

What is the molecular formula of 2-methyl-6-nitrobenzonitrile?

The molecular formula of 2-methyl-6-nitrobenzonitrile is C8H6N2O2.

What is the molecular weight of 2-methyl-6-nitrobenzonitrile?

The molecular weight of 2-methyl-6-nitrobenzonitrile is 162.15 g/mol.

What is the IUPAC name of 2-methyl-6-nitrobenzonitrile?

The IUPAC name of 2-methyl-6-nitrobenzonitrile is 2-methyl-6-nitrobenzonitrile.

What is the InChI of 2-methyl-6-nitrobenzonitrile?

The InChI of 2-methyl-6-nitrobenzonitrile is InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3.

What is the InChIKey of 2-methyl-6-nitrobenzonitrile?

The InChIKey of 2-methyl-6-nitrobenzonitrile is BOTPDHNZLRJZOO-UHFFFAOYSA-N.

What is the canonical SMILES of 2-methyl-6-nitrobenzonitrile?

The canonical SMILES of 2-methyl-6-nitrobenzonitrile is CC1=C(C(=CC=C1)[N+](=O)[O-])C#N.

What is the CAS number of 2-methyl-6-nitrobenzonitrile?

The CAS number of 2-methyl-6-nitrobenzonitrile is 1885-76-3.

What is the European Community (EC) Number of 2-methyl-6-nitrobenzonitrile?

The European Community (EC) Number of 2-methyl-6-nitrobenzonitrile is 217-553-0.

Is 2-methyl-6-nitrobenzonitrile a canonicalized compound?

Yes, 2-methyl-6-nitrobenzonitrile is canonicalized.

How many hydrogen bond acceptor counts does 2-methyl-6-nitrobenzonitrile have?

2-methyl-6-nitrobenzonitrile has 3 hydrogen bond acceptor counts.

Downstream Synthesis Route 1

64-18-6
1885-76-3

75844-41-6

Reference: [1] Heterocycles, 2007, vol. 71, # 1, p. 39 - 48

Downstream Synthesis Route 2

1885-76-3

75844-41-6

Reference: [1] Chemische Berichte, 1919, vol. 52, p. 1083
[2] Chemische Berichte, 1919, vol. 52, p. 1083

Downstream Synthesis Route 3

1885-76-3

13506-76-8

Reference: [1] Helvetica Chimica Acta, 1960, vol. 43, p. 104 - 113
[2] Chemische Berichte, 1919, vol. 52, p. 1083
[3] Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3356 - 3359

Downstream Synthesis Route 4

1885-76-3

56043-01-7

Reference: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 742 - 748

Downstream Synthesis Route 5

1885-76-3

40637-78-3

Reference: [1]Gabriel; Thieme
[Chemische Berichte, 1919, vol. 52, p. 1083]
[2]Haering,M.
[Helvetica Chimica Acta, 1960, vol. 43, p. 104 - 113]
Newman,M.S.; Kannan,R.
[Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3356 - 3359]

Downstream Synthesis Route 6

1885-76-3

13506-76-8

Reference: [1]Haering,M.
[Helvetica Chimica Acta, 1960, vol. 43, p. 104 - 113]
[2]Gabriel; Thieme
[Chemische Berichte, 1919, vol. 52, p. 1083]
[3]Newman,M.S.; Kannan,R.
[Journal of Organic Chemistry, 1976, vol. 41, # 21, p. 3356 - 3359]

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