2-Methylnaphtho[1,2-d]thiazole - ≥98%(GC) , CAS No.2682-45-3

CAS: 2682-45-3 Cat. No.: M133092 Molecular Weight: 199.27 Beilstein Registry Number: 27(5)6,433

GRADE & PURITY ≥98%(GC)

Synonyms

FS-2402 | OUXMJRMYZCEVKO-UHFFFAOYSA- | 2-methylbenzo[e][1,3]benzothiazole | NSC 332548 | 2-Methyl-beta-naphthiazole | DTXSID7062588 | EINECS 220-240-1 | 2-Methyl-alpha-naphthothiazole | H10816 | 2-Methylnaphtho[1,2-d][1,3]thiazole # | 2-Methylnaphtho[1,2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FS-2402 | OUXMJRMYZCEVKO-UHFFFAOYSA- | 2-methylbenzo[e][1, 3]benzothiazole | NSC 332548 | 2-Methyl-beta-naphthiazole | DTXSID7062588 | EINECS 220-240-1 | 2-Methyl-alpha-naphthothiazole | H10816 | 2-Methylnaphtho[1, 2-d][1, 3]thiazole # | 2-Methylnaphtho[1, 2-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185182
• Canonical Smiles: CC1=NC2=C(S1)C=CC3=CC=CC=C32
• IUPAC Name: 2-methylbenzo[e][1,3]benzothiazole
• InChIKey: OUXMJRMYZCEVKO-UHFFFAOYSA-N
• INCHI: 1S/C12H9NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-7H,1H3
• Isomeric SMILES: CC1=NC2=C(S1)C=CC3=CC=CC=C32
• Molecular Weight: 199.27
• Beilstein: 27(5)6,433
• Reaxy-Rn: 7158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiazoles
• Alternative Parents: Naphthalenes Benzothiazoles Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiazole - Naphthalene - 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 168 °C/5.5 mmHg
• Melt Point(°C): 96 °C
• Molecular Weight: 199.270 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 199.046 Da
• Monoisotopic Mass: 199.046 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1