2-Methyl-5-nitrobenzothiazole - ≥97% , CAS No.2941-66-4

CAS: 2941-66-4 Cat. No.: M169340 Fórmula: C₈H₆N₂O₂S Peso molecular: 194.21 Número CE: 681-682-2

GRAU & PUREZA ≥97%

Synonyms

AKOS015889436 | DTXSID9062722 | EN300-01413 | J-017501 | CAA94166 | F1034-0108 | 2-methyl-5-nitro-1,3-benzothiazole | 2-Methyl-5-nitrobenzothiazole, 97% | SCHEMBL84324 | Z56886392 | A876477 | 2-Methyl-5-nitrobenzo[d]thiazole | CBDivE_000815 | 2-Methyl-5-n

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

AKOS015889436 | DTXSID9062722 | EN300-01413 | J-017501 | CAA94166 | F1034-0108 | 2-methyl-5-nitro-1,3-benzothiazole | 2-Methyl-5-nitrobenzothiazole, 97% | SCHEMBL84324 | Z56886392 | A876477 | 2-Methyl-5-nitrobenzo[d]thiazole | CBDivE_000815 | 2-Methyl-5-n

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504755041

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755041

Sorrisos canónicos

CC1=NC2=C(S1)C=CC(=C2)[N+](=O)[O-]

IUPAC Name

2-methyl-5-nitro-1,3-benzothiazole

InChIKey

VEWGTWPJKSPGCD-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2S/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3

SMILES isoméricas

CC1=NC2=C(S1)C=CC(=C2)[N+](=O)[O-]

WGK Alemanha

3

Peso molecular

194.21

Reaxy-Rn

166861

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=166861&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Nitroaromatic compound - Benzenoid - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 134°C-137°C
• Peso molecular: 194.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 194.015 Da
• Monoisotopic Mass: 194.015 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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