2-Chloro-5-methoxybenzothiazole - ≥95% , CAS No.3507-28-6

CAS: 3507-28-6 Cat. No.: C710145 Summenformel: C₈H₆ClNOS Molekulargewicht: 199.65 PubChem CID: 7059200

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

COC1=CC2=C(C=C1)SC(=N2)Cl

IUPAC Name

2-chloro-5-methoxy-1,3-benzothiazole

InChIKey

UUERHMFUYYXLRE-UHFFFAOYSA-N

INCHI

1S/C8H6ClNOS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3

Isomere SMILES

COC1=CC2=C(C=C1)SC(=N2)Cl

PubChem CID

7059200

Molekulargewicht

199.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Anisoles Alkyl aryl ethers Aryl chlorides Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Phenol ether - Alkyl aryl ether - Aryl chloride - Aryl halide - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Ether - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 52.9°C
• Molekulargewicht: 199.660 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 198.986 Da
• Monoisotopic Mass: 198.986 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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