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

• ChemBase ID: 70232
• Molecular Formular: C7H5NOS
• Molecular Mass: 151.1857
• Monoisotopic Mass: 151.00918479
• SMILES: s1c(=O)[nH]c2c1cccc2
• Canonical SMILES: O=c1sc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 2-benzothiazolone
• Synonyms: 2,3-dihydro-1,3-benzothiazol-2-one; 3H-Benzothiazol-2-one; Benzothiazolone

Database IDs

• CAS Number: 934-34-9
• MDL Number: MFCD00022868; MFCD00792539
• PubChem SID: 162035955
• PubChem CID: 13625

CALCULATED PROPERTIES

• Acid pKa: 11.267772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9895138
• LogD (pH = 7.4): 1.9894586
• Log P: 1.9895145
• Molar Refractivity: 42.7075 cm^3
• Polarizability: 15.706015 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Partition Coefficient: 1.803
• Hydrophobicity(logP): 1.768

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%