2-Benzothiazolol

• CAS: 934-34-9
• Catalog Number: ACM934349
• Category: Other Products
• Molecular Weight: 151.19
• Molecular Formula: C₇H₅NOS
• Synonyms: 2-Benzothiazolol, Benzothiazolone, 2(3H)-Benzothiazolone, 2-Benzothiazolinone, 2-Benzothiazolone, 2-HYDROXYBENZOTHIAZOLE, 1,3-Benzothiazol-2-ol, S-Orthophenylenethiocarbamate, 2-Benzothiazolinone (8CI), BENZTHIAZOLINE,2-ONE, MLS000697050, MLS000737673, 407607_ALDRICH, 1,3-Benzothiazol-2(3H)-one, NSC7706, AIDS019693, AIDS-019693, NSC 7706, NSC26422, NSC33823
• IUPAC Name: 3H-1,3-benzothiazol-2-one
• Canonical SMILES: C1=CC=C2C(=C1)NC(=O)S2
• InChI Key: YEDUAINPPJYDJZ-UHFFFAOYSA-N
• Boiling Point: 360ºC at 760 mmHg
• Melting Point: 137-138ºC
• Flash Point: 171.5ºC
• Density: 1.367 g/cm³
• Appearance: off-white to light brown crystalline powder
• EC Number: 213-281-1
• Exact Mass: 151.00900
• Hazard Statements: Xn:Harmful
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Safety Description: S36
• Stability: Stable under normal temperatures and pressures.
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 2-Benzothiazolol?

The molecular formula of 2-Benzothiazolol is C7H5NOS.

What are some synonyms for 2-Benzothiazolol?

Some synonyms for 2-Benzothiazolol include Benzothiazolone, 2-HYDROXYBENZOTHIAZOLE, and 2(3H)-Benzothiazolone.

When was 2-Benzothiazolol created?

2-Benzothiazolol was created on March 26, 2005.

What is the InChIKey for 2-Benzothiazolol?

The InChIKey for 2-Benzothiazolol is YEDUAINPPJYDJZ-UHFFFAOYSA-N.

How many hydrogen bond donor counts are there in 2-Benzothiazolol?

There is 1 hydrogen bond donor count in 2-Benzothiazolol.

What is the exact mass of 2-Benzothiazolol?

The exact mass of 2-Benzothiazolol is 151.00918496 g/mol.

What is the topological polar surface area of 2-Benzothiazolol?

The topological polar surface area of 2-Benzothiazolol is 54.4 A^2.

How many heavy atoms are there in 2-Benzothiazolol?

There are 10 heavy atoms in 2-Benzothiazolol.

What is the complexity of 2-Benzothiazolol?

The complexity of 2-Benzothiazolol is 160.

How many defined atom stereocenter counts are there in 2-Benzothiazolol?

There are 0 defined atom stereocenter counts in 2-Benzothiazolol.

Synthetic Use

Downstream Synthesis Route 1

• 934-34-9

• 615-21-4

Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 22, p. 294

Downstream Synthesis Route 2

• 934-34-9

• 615-20-3

Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 611
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 611

Downstream Synthesis Route 3

• 934-34-9

• 2516-40-7

Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 29, p. 4849 - 4851

Downstream Synthesis Route 4

• 934-34-9
• 106-93-4

• 98590-35-3

Reference: [1]Bollettino Scientifico della Facolta di Chimica Industriale di Bologna,1944,vol. 5,p. 11,14, 16, 18
[2]Journal of the Chemical Society,1935,p. 1755,1760

Downstream Synthesis Route 5

• 934-34-9

• 62266-82-4

Reference: [1]Mésangeau, Christophe; Narayanan, Sanju; Green, Andrea M.; Shaikh, Jamaluddin; Kaushal, Nidhi; Viard, Eddy; Xu, Yan-Tong; Fishback, James A.; Poupaert, Jacques H.; Matsumoto, Rae R.; McCurdy, Christopher R.
[Journal of Medicinal Chemistry, 2008, vol. 51, # 5, p. 1482 - 1486]
[2]Bhat, Rohit; Fishback, James A.; Matsumoto, Rae R.; Poupaert, Jacques H.; McCurdy, Christopher R.
[Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 17, p. 5011 - 5013]
[3]Abdelazeem, Ahmed H.; Khan, Shabana I.; White, Stephen W.; Sufka, Kenneth J.; McCurdy, Christopher R.
[Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3248 - 3259]
[4]Fujii
[Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1957, vol. 77, p. 359][Chem.Abstr., 1957, p. 12103]
[5]Intagliata, Sebastiano; Agha, Hebaalla; Kopajtic, Theresa A.; Katz, Jonathan L.; Kamble, Shyam H.; Sharma, Abhisheak; Avery, Bonnie A.; McCurdy, Christopher R.
[Medicinal Chemistry Research, 2020, vol. 29, # 9, p. 1697 - 1706]

Downstream Synthesis Route 6

• 934-34-9

• 62266-82-4

Reference: [1]Mésangeau, Christophe; Narayanan, Sanju; Green, Andrea M.; Shaikh, Jamaluddin; Kaushal, Nidhi; Viard, Eddy; Xu, Yan-Tong; Fishback, James A.; Poupaert, Jacques H.; Matsumoto, Rae R.; McCurdy, Christopher R.
[Journal of Medicinal Chemistry, 2008, vol. 51, # 5, p. 1482 - 1486]
[2]Bhat, Rohit; Fishback, James A.; Matsumoto, Rae R.; Poupaert, Jacques H.; McCurdy, Christopher R.
[Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 17, p. 5011 - 5013]
[3]Abdelazeem, Ahmed H.; Khan, Shabana I.; White, Stephen W.; Sufka, Kenneth J.; McCurdy, Christopher R.
[Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 13, p. 3248 - 3259]
[4]Fujii
[Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1957, vol. 77, p. 359][Chem.Abstr., 1957, p. 12103]
[5]Intagliata, Sebastiano; Agha, Hebaalla; Kopajtic, Theresa A.; Katz, Jonathan L.; Kamble, Shyam H.; Sharma, Abhisheak; Avery, Bonnie A.; McCurdy, Christopher R.
[Medicinal Chemistry Research, 2020, vol. 29, # 9, p. 1697 - 1706]

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