2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 54964
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: c1ccc2c(c1)c(=O)[nH]s2
• Canonical SMILES: O=c1[nH]sc2c1cccc2
• InChI: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
• InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 1,2-benzisothiazol-3(2H)-one
• Synonyms: 1,2-Benzothiazol-3-one; 1,2-Benzisothiazol-3-one; 1,2-Benzisothiazol-3(2H)-one; 3-Hydroxy-1,2-benzisothiazole; Acticide BIT; Apizas AP-DS; BIT; Benzo[d]isothiazol-3(2H)-one; Benzocil; Bestcide 200K; Bioban BIT 20DPG; Canguard BIT; Canguard BIT 20DPG; Proxel BD; Topcide 600; Benzoisothiazol-3-one; Benzo[d]isothiazol-3(2H)-one; Benzisothiazolinone; Benzisothiazolin-3-one; Benzisothiazolone; Benzisothiazolinone; 2,3-dihydro-1,2-benzothiazol-3-one

Database IDs

• CAS Number: 2634-33-5
• EC Number: 220-120-9
• MDL Number: MFCD00127753; MFCD00044001
• PubChem SID: 162059727
• PubChem CID: 17520
• CHEBI ID: 167099
• CHEMBL: 297304
• Chemspider ID: 16567
• MeSH Name: 1,2-benzisothiazoline-3-one
• Wikipedia Title: Benzisothiazolinone

CALCULATED PROPERTIES

• Acid pKa: 9.480699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.357892
• LogD (pH = 7.4): 1.3547517
• Log P: 1.3579322
• Molar Refractivity: 39.5085 cm^3
• Polarizability: 15.471878 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 g/l in water; Dichloromethane; DMSO; Methanol
• Apperance: white powder; Yellow to Light Brown Solid
• Melting Point: 147 - 149°C; 147-149°C; 154-158°C; 158 °C
• Hydrophobicity(logP): 0.608

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• RTECS: DE4620000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-38-41-43-50; R22, R38, R41, R43, R50
• Safety Statements: (S2), S24, S26, S37/39, S61; 24-26-37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07; GHS09
• Main Hazard: Xn, N
• GHS Hazard statements: H318-H315-H400-H302-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A

Product Information

• Purity: 95%; 97%; 98%; 99%

DETAILS

Toronto Research Chemicals - B204035

Antimicrobial agent.

REFERENCES

• Endo, J., et al.: Biosci. Biotechnol. Biochem., 73, 183 (2009)
• Zhang, X., et al.: Bioorg. Med. Chem., 17, 855 (2009)