Methyl (2-oxo-3H-1,3-benzothiazol-6-yl) carbonate

Base Information

• Chemical Name: Methyl (2-oxo-3H-1,3-benzothiazol-6-yl) carbonate
• CAS No.: 115045-88-0
• Molecular Formula: C9H7 N O4 S
• Molecular Weight: 225.22118
• DSSTox Substance ID: DTXSID00554710
• Wikidata: Q82435853
• Mol file: 115045-88-0.mol

Synonyms:115045-88-0;Methyl (2-oxo-3H-1,3-benzothiazol-6-yl) carbonate;Carbonic acid, 2,3-dihydro-2-oxo-6-benzothiazolyl methyl ester (9CI);DTXSID00554710;Methyl 2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl carbonate

Chemical Property of Methyl (2-oxo-3H-1,3-benzothiazol-6-yl) carbonate

Chemical Property:

• Melting Point: 144.2-149.6 °C
• PKA: 9.42±0.20(Predicted)
• PSA: 96.89000
• Density: 1.457±0.06 g/cm3(Predicted)
• LogP: 2.14710
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.00957888
• Heavy Atom Count: 15
• Complexity: 283

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)OC1=CC2=C(C=C1)NC(=O)S2

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