1-(1,3-benzothiazol-2-yl)ethan-1-one

• ChemBase ID: 59515
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: c1(nc2c(s1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
• InChIKey: GSTOPVGJHLPSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)ethanone
• Synonyms: 1-(1,3-Benzothiazol-2-yl)ethanone; 1-(1,3-benzothiazol-2-yl)ethan-1-one

Database IDs

• CAS Number: 1629-78-3
• MDL Number: MFCD00192994
• PubChem SID: 162064278
• PubChem CID: 539568

CALCULATED PROPERTIES

• Acid pKa: 13.699943
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0486627
• LogD (pH = 7.4): 2.0486639
• Log P: 2.048664
• Molar Refractivity: 47.0087 cm^3
• Polarizability: 19.378895 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%