1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium salt, hydrate (4:7)

Base Information

• Chemical Name: 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium salt, hydrate (4:7)
• CAS No.: 6381-91-5
• Molecular Formula: C14H10CaN2O7S2
• Molecular Weight: 422.44600
• Hs Code.: 2925110000
• European Community (EC) Number: 625-316-1
• DSSTox Substance ID: DTXSID5047459
• ChEMBL ID: CHEMBL2107153
• Mol file: 6381-91-5.mol

Synonyms:Calcium saccharin hydrate;DTXSID5047459;Saccharin calcium [USAN];6381-91-5;Calcium O-benzosulfimide hydrate;Saccharin, calcium salt, hydrate;1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium salt, hydrate (4:7);Calcium 1,2-benzisothiazolin-3-one 1,1-dioxide hydrate;calcium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;hydrate;1,2-Benzisothiazolin-3-one 1,1-dioxide calcium salt hydrate (4:7);CHEMBL2107153;DTXCID3027459;Tox21_302447;NCGC00256888-01;CAS-6381-91-5;LS-179897

Chemical Property of 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium salt, hydrate (4:7)

Chemical Property:

• Vapor Pressure: 1.77E-08mmHg at 25°C
• Melting Point: >136°C (dec.)
• Boiling Point: 438.9oC at 760 mmHg
• Flash Point: 219.3oC
• PSA: 134.89000
• LogP: 2.56390
• Storage Temp.: room temp
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 0
• Exact Mass: 421.9555339
• Heavy Atom Count: 26
• Complexity: 314

Purity/Quality:

98%min ^*data from raw suppliers

SaccharinCalciumHydrate(4:2:7) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 22-36-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].O.[Ca+2]
• Uses: Saccharin Calcium Hydrate is a non-nutritive sweetener; pharmaceutic aid (flavor). Saccharin was formerly listed as reasonably anticipated to be a human carcinogen; delisted because the cancer data are not sufficient to meet the current criteria for this listing.

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