4-Ethynyltoluene

• CAS: 766-97-2
• Catalog Number: ACM766972
• Category: Alkynes
• Molecular Weight: 116.16g/mol
• Molecular Formula: C9H8
• IUPAC Name: 1-ethynyl-4-methylbenzene
• Canonical SMILES: CC1=CC=C(C=C1)C#C
• InChI: InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
• InChI Key: KSZVOXHGCKKOLL-UHFFFAOYSA-N
• Boiling Point: 169.0 °C
• Complexity: 118
• Covalently-Bonded Unit Count: 1
• Exact Mass: 116.0626g/mol
• Formal Charge: 0
• Hazard Statements: H301
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 9
• Monoisotopic Mass: 116.0626g/mol
• RIDADR: NONH for all modes of transport
• Rotatable Bond Count: 1
• Symbol: GHS06
• XLogP3: 3

Custom Q&A

What is the PubChem CID of 4-Ethynyltoluene?

The PubChem CID of 4-Ethynyltoluene is 13018.

What is the molecular formula of 4-Ethynyltoluene?

The molecular formula of 4-Ethynyltoluene is C9H8.

What is the molecular weight of 4-Ethynyltoluene?

The molecular weight of 4-Ethynyltoluene is 116.16 g/mol.

What are the synonyms of 4-Ethynyltoluene?

The synonyms of 4-Ethynyltoluene include 1-Ethynyl-4-methylbenzene, 766-97-2, p-Tolylacetylene, and 4-Methylphenylacetylene.

What is the IUPAC name of 4-Ethynyltoluene?

The IUPAC name of 4-Ethynyltoluene is 1-ethynyl-4-methylbenzene.

What is the InChI of 4-Ethynyltoluene?

The InChI of 4-Ethynyltoluene is InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3.

What is the InChIKey of 4-Ethynyltoluene?

The InChIKey of 4-Ethynyltoluene is KSZVOXHGCKKOLL-UHFFFAOYSA-N.

What is the calculated XLogP3 value of 4-Ethynyltoluene?

The calculated XLogP3 value of 4-Ethynyltoluene is 3.

How many rotatable bonds does 4-Ethynyltoluene have?

4-Ethynyltoluene has 1 rotatable bond.

Is 4-Ethynyltoluene a canonicalized compound?

Yes, 4-Ethynyltoluene is a canonicalized compound.

Synthetic Use

Downstream Synthesis Route 1

• 75-05-8
• 766-97-2

• 1207-72-3
• 2234-09-5
• 127665-94-5
• 127665-95-6
• 127665-96-7

Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 13, p. 4086 - 4089

Downstream Synthesis Route 2

• 766-97-2

• 619-41-0

Reference: [1] Green Chemistry, 2017, vol. 19, # 8, p. 1983 - 1989
[2] Journal of Organic Chemistry, 2013, vol. 78, # 18, p. 9190 - 9195
[3] European Journal of Organic Chemistry, 2016, vol. 2016, # 1, p. 116 - 121
[4] Tetrahedron, 2016, vol. 72, # 29, p. 4151 - 4158

Downstream Synthesis Route 3

• 766-97-2

• 6746-94-7
• 1273578-50-9

Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 38, p. 11485 - 11489[2] Angew. Chem., 2016, vol. 128, p. 11657 - 11661,5

Downstream Synthesis Route 4

• 1123-99-5
• 766-97-2

• 362604-08-8

Reference: [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 2971 - 2974

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