4-(2-bromophenyl)-2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 245774
• Molecular Formular: C9H6BrNOS
• Molecular Mass: 256.11904
• Monoisotopic Mass: 254.93534682
• SMILES: c1([nH]c(=O)sc1)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1csc(=O)[nH]1
• InChI: InChI=1S/C9H6BrNOS/c10-7-4-2-1-3-6(7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• InChIKey: FMQWFFQPHDOTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromophenyl)-2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 4-(2-bromophenyl)-3H-1,3-thiazol-2-one
• Synonyms: 4-(2-bromophenyl)-2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD09746484
• PubChem SID: 164301684
• PubChem CID: 43286748

CALCULATED PROPERTIES

• Acid pKa: 10.134642
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4326577
• LogD (pH = 7.4): 2.4319584
• Log P: 2.4326665
• Molar Refractivity: 58.2374 cm^3
• Polarizability: 22.07155 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.835

Product Information

• Purity: 95%