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

CAS: 2941-66-4 Cat. No.: M169340 Summenformel: C₈H₆N₂O₂S Molekulargewicht: 194.21 EG-Nummer: 681-682-2

QUALITÄT & REINHEIT ≥97%

Synonyms

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

Storage

Lagerung bei 2-8°C

Shipped In

Nasses Eis

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Lagerung bei 2-8°C

Verschickt in

Nasses Eis

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504755041

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• 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): 134°C-137°C
• Molekulargewicht: 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