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

• ChemBase ID: 80532
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: n1c(sc2c1cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C9H6BrNOS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h1-4H,5H2
• InChIKey: AYWGYNKWZWBMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-2-bromoethanone
• Synonyms: 1-(1,3-Benzothiazol-2-yl)-2-bromoethan-1-one; 2-(Bromoacetyl)-1,3-benzothiazole; 1-(1,3-benzothiazol-2-yl)-2-bromo-1-ethanone

Database IDs

• CAS Number: 54223-20-0
• MDL Number: MFCD03659698
• PubChem SID: 162067652
• PubChem CID: 2776256

CALCULATED PROPERTIES

• Acid pKa: 13.103065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.771502
• LogD (pH = 7.4): 2.7715023
• Log P: 2.7715032
• Molar Refractivity: 54.7454 cm^3
• Polarizability: 22.089931 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%