3-(Prop-2-yn-1-yloxy)benzaldehyde

• CAS: 5651-87-6
• Catalog Number: ACM5651876
• Category: Ethers
• Molecular Weight: 160.17
• Molecular Formula: C₁₀H₆Cl₂O₂
• Synonyms: ASISCHEM U94040;ASINEX-REAG BAS 11416889;3-PROP-2-YNYLOXY-BENZALDEHYDE;3-(PROP-2-YN-1-YLOXY)BENZALDEHYDE;UKRORGSYN-BB BBV-061068
• Hazard Statements: H302-H319
• RIDADR: NONH for all modes of transport
• Symbol: GHS07

Custom Q&A

What is the molecular formula of the compound with PubChem CID 3161242?

The molecular formula is C10H8O2.

What is the molecular weight of the compound?

The molecular weight is 160.17 g/mol.

What is the IUPAC Name of the compound?

The IUPAC Name is 3-prop-2-ynoxybenzaldehyde.

What is the Canonical SMILES representation of the compound?

The Canonical SMILES representation is C#CCOC1=CC=CC(=C1)C=O.

What is the InChIKey of the compound?

The InChIKey is CYAQTWGCPCRKJT-UHFFFAOYSA-N.

How many hydrogen bond donors does the compound have?

The compound has 0 hydrogen bond donors.

How many hydrogen bond acceptors does the compound have?

The compound has 2 hydrogen bond acceptors.

What is the topological polar surface area of the compound?

The topological polar surface area is 26.3 Ų.

How many rotatable bonds does the compound have?

The compound has 3 rotatable bonds.

Is the compound canonicalized?

Yes, the compound is canonicalized.

Synthetic Use

Upstream Synthesis Route 1

• 100-83-4
• 106-96-7

• 5651-87-6

Reference: [1]Hans, Renate H.; Guantai, Eric M.; Lategan, Carmen; Smith, Peter J.; Wan, Baojie; Franzblau, Scott G.; Gut, Jiri; Rosenthal, Philip J.; Chibale, Kelly
[Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 3, p. 942 - 944]

Downstream Synthesis Route 1

• 5651-87-6

• 40359-32-8

Reference: [1]Journal of Organic Chemistry,2001,vol. 66,p. 5624 - 5626

Downstream Synthesis Route 2

• 5651-87-6
• 13909-73-4

• 1227420-47-4

Reference: [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 942 - 944

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