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

• ChemBase ID: 289597
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: Brc1c2[nH]c(=O)sc2ccc1
• Canonical SMILES: O=c1sc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C7H4BrNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
• InChIKey: JOFGIHYTADMYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 4-bromo-3H-1,3-benzothiazol-2-one
• Synonyms: 4-Bromobenzo[d]thiazol-2(3H)-one

Database IDs

• CAS Number: 73443-85-3
• PubChem SID: 180675128
• PubChem CID: 15142003

CALCULATED PROPERTIES

• Acid pKa: 10.7151165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7582645
• LogD (pH = 7.4): 2.7580674
• Log P: 2.7582672
• Molar Refractivity: 50.3303 cm^3
• Polarizability: 18.602226 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%