2-Fluoro-6-iodobenzonitrile

• CAS: 79544-29-9
• Catalog Number: ACM79544299
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 247.01
• Molecular Formula: C7H3FIN
• Synonyms: 2-Cyano-3-fluoro-1-iodobenzene
• IUPAC Name: 2-fluoro-6-iodobenzonitrile
• SMILES: C1=CC(=C(C(=C1)I)C#N)F
• InChI: InChI=1S/C7H3FIN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChI Key: FAACTMVXBNSPJA-UHFFFAOYSA-N
• Boiling Point: 271.3±25.0 °C
• Melting Point: 49-53 °C
• Density: 1.98±0.1 g/ml
• Hazard Statements: H314
• RIDADR: UN 2206PSN1B 6.1 / PGIII
• Symbol: GHS05

Custom Q&A

What is the molecular formula of 2-Fluoro-6-iodobenzonitrile?

The molecular formula is C7H3FIN.

What is the molecular weight of 2-Fluoro-6-iodobenzonitrile?

The molecular weight is 247.01 g/mol.

What is the IUPAC name of 2-Fluoro-6-iodobenzonitrile?

The IUPAC name is 2-fluoro-6-iodobenzonitrile.

What is the InChI of 2-Fluoro-6-iodobenzonitrile?

The InChI is InChI=1S/C7H3FIN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H.

What is the InChIKey of 2-Fluoro-6-iodobenzonitrile?

The InChIKey is FAACTMVXBNSPJA-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Fluoro-6-iodobenzonitrile?

The canonical SMILES is C1=CC(=C(C(=C1)I)C#N)F.

What is the CAS number of 2-Fluoro-6-iodobenzonitrile?

The CAS number is 79544-29-9.

How many hydrogen bond donor count does 2-Fluoro-6-iodobenzonitrile have?

It has 0 hydrogen bond donor count.

How many hydrogen bond acceptor count does 2-Fluoro-6-iodobenzonitrile have?

It has 2 hydrogen bond acceptor count.

Is 2-Fluoro-6-iodobenzonitrile considered as a canonicalized compound?

Yes, it is considered as a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 77326-36-4

• 79544-29-9

Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1173 - 1177
[2] Journal of Chemical Sciences, 2013, vol. 125, # 1, p. 71 - 83

Upstream Synthesis Route 2

• 1897-52-5

• 79544-29-9

Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1173 - 1177

Upstream Synthesis Route 3

• 77326-36-4

• 79544-29-9

Reference: [1]Journal of Heterocyclic Chemistry,1988,vol. 25,p. 1173 - 1177
[2]Journal of Chemical Sciences,2013,vol. 125,p. 71 - 83

Downstream Synthesis Route 1

• 79544-29-9

• 133116-83-3

Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2689 - 2697

Downstream Synthesis Route 2

• 124-46-9
• 79544-29-9

• 119584-76-8

Reference: [1]Journal of Heterocyclic Chemistry,1988,vol. 25,p. 1173 - 1177

Downstream Synthesis Route 3

• 79544-29-9

• 578729-17-6

Reference: [1]Journal of Medicinal Chemistry,2007,vol. 50,p. 272 - 282
[2]Patent: US2004/29920,2004,A1 .Location in patent: Page/Page column 14

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