3-Fluoro-4-(hydroxymethyl)benzonitrile

• CAS: 219873-06-0
• Catalog Number: ACM219873060
• Category: Aryl Fluorinated Building Blocks
• Molecular Weight: 151.14
• Molecular Formula: C8H6FNO
• Synonyms: Benzonitrile, 3-fluoro-4-(hydroxymethyl)- (9CI);3-Fluoro-4-(hydroxymethyl)benzonitrile;4-Cyano-2-fluorobenzyl alcohol
• IUPAC Name: 3-fluoro-4-(hydroxymethyl)benzonitrile
• Canonical SMILES: C1=CC(=C(C=C1C#N)F)CO
• InChI Key: YGAURRAHPYQHDC-UHFFFAOYSA-N
• Boiling Point: 288.8ºC at 760mmHg
• Flash Point: 128.5ºC
• Density: 1.27g/cm³
• Exact Mass: 151.04300
• Hazard Statements: H302-H312-H315-H319-H332-H335
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• RIDADR: NONH for all modes of transport
• Symbol: GHS07

Custom Q&A

What is the molecular formula of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The molecular formula is C8H6FNO.

What is the molecular weight of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The molecular weight is 151.14 g/mol.

What is the IUPAC name of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The IUPAC name is 3-fluoro-4-(hydroxymethyl)benzonitrile.

What is the Canonical SMILES notation of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The Canonical SMILES notation is C1=CC(=C(C=C1C#N)F)CO.

What is the InChIKey of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The InChIKey is YGAURRAHPYQHDC-UHFFFAOYSA-N.

What is the European Community (EC) Number for 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The European Community (EC) Number is 683-699-0.

How many hydrogen bond acceptors are in the molecule?

There are 3 hydrogen bond acceptors.

What is the topological polar surface area of 3-Fluoro-4-(hydroxymethyl)benzonitrile?

The topological polar surface area is 44 Ų.

What is the rotatable bond count in the molecule?

There is 1 rotatable bond.

Is 3-Fluoro-4-(hydroxymethyl)benzonitrile a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 188582-62-9

• 219873-06-0

Reference: [1]Current Patent Assignee: ANIMEDA - WO2005/123748, 2005, A1
Location in patent: Page/Page column 93

Upstream Synthesis Route 2

• 164149-28-4

• 219873-06-0

Reference: [1]Patent: WO2006/2099,2006,A2 .Location in patent: Page/Page column 103-104

Downstream Synthesis Route 1

• 1313-13-9
• 219873-06-0

• 105942-10-7

Reference: [1] Patent: US2010/136142, 2010, A1,

Downstream Synthesis Route 2

• 219873-06-0

• 105942-10-7

Reference: [1] Patent: WO2006/2099, 2006, A2, . Location in patent: Page/Page column 104

Downstream Synthesis Route 3

• 219873-06-0
• 87413-09-0

• 105942-10-7

Reference: [1] Patent: US2003/87940, 2003, A1,

Downstream Synthesis Route 4

• 219873-06-0

• 105942-09-4

Reference: [1]Patent: WO2005/123748,2005,A1 .Location in patent: Page/Page column 93

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