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

• ChemBase ID: 164100
• Molecular Formular: C7H4ClNOS
• Molecular Mass: 185.63076
• Monoisotopic Mass: 184.97021243
• SMILES: c1(ccc2c(c1)c(=O)[nH]s2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(=O)[nH]s2
• InChI: InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)7(10)9-11-6/h1-3H,(H,9,10)
• InChIKey: IYFOEVOXKZUQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 5-chloro-2H-1,2-benzothiazol-3-one
• Synonyms: 5-Chloro-1,2-benzisothiazol-3(2H)-one, 5-Chlorobenzisothiazolone; 5-Chloro-1,2-benzisothiazol-3(2H)-one

Database IDs

• CAS Number: 4337-43-3
• PubChem SID: 162258235
• PubChem CID: 78040

CALCULATED PROPERTIES

• Acid pKa: 9.094045
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.961879
• LogD (pH = 7.4): 1.9542804
• Log P: 1.9619769
• Molar Refractivity: 44.3133 cm^3
• Polarizability: 17.386562 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >260°C (Sublime)

Safety Information

• Storage Condition: -20°C Freezer