2,4,6-Trimethylphenyl isothiocyanate

• CAS: 6095-82-5
• Catalog Number: ACM6095825
• Category: Other Products
• Molecular Weight: 177.27
• Molecular Formula: C₁₀H₁₁NS
• Synonyms: 2,4,6-TRIMETHYLPHENYL ISOTHIOCYANATE;MESITYL ISOTHIOCYANATE;2-Isothiocyanato-1,3,5-trimethylbenzene;2,4,6-Trimethylphenyl isothiocyanate 97%;Isothiocyanatomesitylene
• Boiling Point: 144-145°C10mm
• Melting Point: 63-64°C
• Flash Point: 144-145°C/10mm
• Hazard Statements: T
• Safety Description: 26-36/37/39
• Supplemental Hazard Statements: H302-H312-H314-H318-H331
• Symbol: GHS05,GHS06

Custom Q&A

What is the molecular formula of 2,4,6-Trimethylphenyl isothiocyanate?

The molecular formula of 2,4,6-Trimethylphenyl isothiocyanate is C10H11NS.

What are some synonyms for 2,4,6-Trimethylphenyl isothiocyanate?

Some synonyms for 2,4,6-Trimethylphenyl isothiocyanate include 2-Isothiocyanato-1,3,5-trimethylbenzene and mesityl isothiocyanate.

What is the molecular weight of 2,4,6-Trimethylphenyl isothiocyanate?

The molecular weight of 2,4,6-Trimethylphenyl isothiocyanate is 177.27 g/mol.

When was 2,4,6-Trimethylphenyl isothiocyanate created and modified in the PubChem database?

2,4,6-Trimethylphenyl isothiocyanate was created on 2005-03-27 and modified on 2023-12-30 in the PubChem database.

What is the IUPAC name of 2,4,6-Trimethylphenyl isothiocyanate?

The IUPAC name of 2,4,6-Trimethylphenyl isothiocyanate is 2-isothiocyanato-1,3,5-trimethylbenzene.

What is the InChIKey of 2,4,6-Trimethylphenyl isothiocyanate?

The InChIKey of 2,4,6-Trimethylphenyl isothiocyanate is KKYMYPLVBCVDPL-UHFFFAOYSA-N.

How many hydrogen bond acceptor count does 2,4,6-Trimethylphenyl isothiocyanate have?

2,4,6-Trimethylphenyl isothiocyanate has 2 hydrogen bond acceptor count.

What is the XLogP3-AA value of 2,4,6-Trimethylphenyl isothiocyanate?

The XLogP3-AA value of 2,4,6-Trimethylphenyl isothiocyanate is 4.4.

What is the topological polar surface area of 2,4,6-Trimethylphenyl isothiocyanate?

The topological polar surface area of 2,4,6-Trimethylphenyl isothiocyanate is 44.4?2.

Is 2,4,6-Trimethylphenyl isothiocyanate a canonicalized compound?

Yes, 2,4,6-Trimethylphenyl isothiocyanate is a canonicalized compound according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 463-71-8
• 88-05-1

• 6095-82-5

Reference: [1]Dyson; George
[Journal of the Chemical Society, 1924, vol. 125, p. 1704]
Dyson; Hunter
[Journal of the Society of Chemical Industry, 1926, vol. 45, p. 84 T][Chemisches Zentralblatt, 1926, vol. 97, # I, p. 3139]
[2]Beck, James P.; Curry, Matt A.; Chorvat, Robert J.; Fitzgerald, Larry W.; Gilligan, Paul J.; Zaczek, Robert; Trainor, George L.
[Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 8, p. 1185 - 1188]

Downstream Synthesis Route 1

• 6095-82-5
• 88-05-1

• 29555-12-2

Reference: [1]Yang, Dan; Chen, Ying-Chun; Zhu, Nian-Yong
[Organic Letters, 2004, vol. 6, # 10, p. 1577 - 1580]
[2]Eisenberg
[Chemische Berichte, 1882, vol. 15, p. 1018]

Downstream Synthesis Route 2

• 51420-46-3
• 6095-82-5

• 117057-03-1

Reference: [1]Reiter, Jozsef; Pongo, Laszlo; Dvortsak, Peter
[Journal of Heterocyclic Chemistry, 1987, vol. 24, p. 1685 - 1696]

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