3-Phenyl-2-propynenitrile

• CAS: 935-02-4
• Catalog Number: ACM935024
• Category: Other Products; Alkynes
• Molecular Weight: 127.14
• Molecular Formula: C9H5N
• Synonyms: Cyanophenylacetylene, Phenylpropynenitrile, Phenylpropiolonitrile, Propiolonitrile, phenyl-, Phenylpropiolique nitrile, 3-phenyl-2-propynenitrile, 2-Propynenitrile, 3-phenyl-, NCIOpen2_000538, Phenylpropiolique nitrile [French], NSC71547, MolPort-001-785-471, NSC 71547, CID96382, BRN 0386022, AI3-11802, LS-123967, 4-09-00-02329 (Beilstein Handbook Reference), 935-02-4
• IUPAC Name: 3-phenylprop-2-ynenitrile
• Canonical SMILES: C1=CC=C(C=C1)C#CC#N
• InChI Key: IYXVSRXFGYDNEV-UHFFFAOYSA-N
• Boiling Point: 215.8ºC at 760mmHg
• Flash Point: 87.6ºC
• Density: 1.09g/cm³
• Exact Mass: 127.04200
• Hazard Statements: H225
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• RIDADR: NONH for all modes of transport
• Symbol: GHS02

Custom Q&A

What is the molecular formula of 3-Phenyl-2-propynenitrile?

The molecular formula of 3-Phenyl-2-propynenitrile is C9H5N.

What is the molecular weight of 3-Phenyl-2-propynenitrile?

The molecular weight of 3-Phenyl-2-propynenitrile is 127.14 g/mol.

When was 3-Phenyl-2-propynenitrile created in PubChem?

3-Phenyl-2-propynenitrile was created in PubChem on March 26, 2005.

What is the IUPAC Name of 3-Phenyl-2-propynenitrile?

The IUPAC Name of 3-Phenyl-2-propynenitrile is 3-phenylprop-2-ynenitrile.

What is the InChI of 3-Phenyl-2-propynenitrile?

The InChI of 3-Phenyl-2-propynenitrile is InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H.

What is the InChIKey of 3-Phenyl-2-propynenitrile?

The InChIKey of 3-Phenyl-2-propynenitrile is IYXVSRXFGYDNEV-UHFFFAOYSA-N.

What is the canonical SMILES representation of 3-Phenyl-2-propynenitrile?

The canonical SMILES representation of 3-Phenyl-2-propynenitrile is C1=CC=C(C=C1)C#CC#N.

What is the CAS number of 3-Phenyl-2-propynenitrile?

The CAS number of 3-Phenyl-2-propynenitrile is 935-02-4.

What is the XLogP3-AA value of 3-Phenyl-2-propynenitrile?

The XLogP3-AA value of 3-Phenyl-2-propynenitrile is 2.2.

Is 3-Phenyl-2-propynenitrile a canonicalized compound in PubChem?

Yes, 3-Phenyl-2-propynenitrile is a canonicalized compound in PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 917-64-6
• 60-29-7
• 7223-30-5

• 935-02-4

Reference: [1]Journal of the Chemical Society,1923,vol. 123,p. 2615

Upstream Synthesis Route 2

• 7223-30-5

• 935-02-4

Reference: [1]Tetrahedron Letters,1986,vol. 27,p. 2203 - 2206

Downstream Synthesis Route 1

• 935-02-4

• 4369-55-5

Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 52, p. 4622 - 4625
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1907, vol. 144, p. 1281[3] Bulletin de la Societe Chimique de France, 1907, vol. <4> 1, p. 1092,1093

Downstream Synthesis Route 2

• 935-02-4

• 6455-31-8
• 4369-55-5

Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 5, p. 1079 - 1083
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 5, p. 1079 - 1083

Downstream Synthesis Route 3

• 935-02-4

• 4369-55-5

Reference: [1]Tetrahedron Letters,2018,vol. 59,p. 4622 - 4625
[2]Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,1907,vol. 144,p. 1281
Bulletin de la Societe Chimique de France,1907,vol. <4> 1,p. 1092,1093

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