2-Ethynyltoluene

• CAS: 766-47-2
• Catalog Number: ACM766472
• Category: Alkynes
• Molecular Weight: 116.16
• Molecular Formula: C₈H₁₇NSi
• Hazard Statements: H225-H315-H319-H335
• RIDADR: UN 3295C 3 / PGIII
• Symbol: GHS02

Custom Q&A

What is the molecular formula of 2-Ethynyltoluene?

The molecular formula of 2-Ethynyltoluene is C9H8.

What is the molecular weight of 2-Ethynyltoluene?

The molecular weight of 2-Ethynyltoluene is 116.16 g/mol.

What is the IUPAC name of 2-Ethynyltoluene?

The IUPAC name of 2-Ethynyltoluene is 1-ethynyl-2-methylbenzene.

What is the InChI of 2-Ethynyltoluene?

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

What is the InChIKey of 2-Ethynyltoluene?

The InChIKey of 2-Ethynyltoluene is MYBSUWNEMXUTAX-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Ethynyltoluene?

The canonical SMILES of 2-Ethynyltoluene is CC1=CC=CC=C1C#C.

What is the CAS number of 2-Ethynyltoluene?

The CAS number of 2-Ethynyltoluene is 766-47-2.

What is the XLogP3-AA value of 2-Ethynyltoluene?

The XLogP3-AA value of 2-Ethynyltoluene is 2.5.

How many rotatable bonds does 2-Ethynyltoluene have?

2-Ethynyltoluene has 1 rotatable bond.

Is 2-Ethynyltoluene a canonicalized compound?

Yes, 2-Ethynyltoluene is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 593-53-3
• 536-74-3

• 673-32-5
• 766-47-2
• 766-82-5
• 766-97-2

Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 16, p. 6008 - 6014

Upstream Synthesis Route 2

• 67-56-1
• 593-53-3
• 536-74-3

• 673-32-5
• 766-47-2
• 766-82-5
• 577-16-2
• 766-97-2

Reference: [1] Journal of the American Chemical Society, 1989, vol. 111, # 16, p. 6008 - 6014

Upstream Synthesis Route 3

• 460-12-8
• 108-88-3

• 766-47-2
• 766-82-5
• 766-97-2

Reference: [1] Journal of Physical Chemistry A, 2000, vol. 104, # 45, p. 10312 - 10320

Upstream Synthesis Route 4

• 3989-15-9

• 766-47-2

Reference: [1]Current Patent Assignee: TAIZHOU UNIVERSITY - CN107459438, 2017, A
Location in patent: Paragraph 0056; 0057

Downstream Synthesis Route 1

• 766-47-2
• 74-88-4

• 57497-13-9

Reference: [1]Current Patent Assignee: ANIMA BIOTECH - WO2021/154902, 2021, A1
Location in patent: Paragraph 00250-00251
[2]Liu, Yuesheng; Wang, Lijun; Deng, Liang
[Journal of the American Chemical Society, 2016, vol. 138, # 1, p. 112 - 115]
[3]Mesnard, Danielle; Bernadou, Francoise; Miginiac, Leone
[Journal of Chemical Research, Miniprint, 1981, # 9, p. 3216 - 3245]

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