2-Methyl-3-(3-sulphonatobutyl)benzothiazolium

Base Information

• Chemical Name: 2-Methyl-3-(3-sulphonatobutyl)benzothiazolium
• CAS No.: 63149-03-1
• Molecular Formula: C12H15NO3S2
• Molecular Weight: 285.3824
• European Community (EC) Number: 263-951-2
• DSSTox Substance ID: DTXSID801014997
• ChEMBL ID: CHEMBL1429904
• Mol file: 63149-03-1.mol

Synonyms:63149-03-1;2-Methyl-3-(3-sulphonatobutyl)benzothiazolium;EINECS 263-951-2;Benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, inner salt;Benzothiazolium, 2-methyl-3-(3-sulfobutyl)-, hydroxide, inner salt;SMR000174192;4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonate;2-Methyl-3-(3-sulfonatobutyl)benzothiazolium;MLS000552346;CHEMBL1429904;DTXSID801014997;HMS2170G24;HMS3309J02;STK874227;AKOS000547108

Chemical Property of 2-Methyl-3-(3-sulphonatobutyl)benzothiazolium

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 115.42000
• Density: g/cm³
• LogP: 2.46630
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 285.04933569
• Heavy Atom Count: 18
• Complexity: 366

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=CC=CC=C2S1)CCC(C)S(=O)(=O)[O-]