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

• ChemBase ID: 57714
• Molecular Formular: C7H4BrNOS
• Molecular Mass: 230.08176
• Monoisotopic Mass: 228.91969675
• SMILES: c1(=O)sc2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C7H4BrNOS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
• InChIKey: HECJMTPEVWQFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-bromo-3H-1,3-benzothiazol-2-one
• Synonyms: 6-Bromo-2-benzothiazolinone; 6-Bromo-1,3-benzothiazol-2(3H)-one; 6-Bromobenzo[d]thiazol-2(3H)-one; 6-溴-2-苯并噻唑啉酮

Database IDs

• CAS Number: 62266-82-4
• MDL Number: MFCD00239363
• PubChem SID: 162062477; 24867712
• PubChem CID: 188444

CALCULATED PROPERTIES

• Acid pKa: 11.24223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7582664
• LogD (pH = 7.4): 2.7582078
• Log P: 2.7582672
• Molar Refractivity: 50.3303 cm^3
• Polarizability: 18.597738 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-233 °C(lit.); 229-233°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C7H4BrNOS

DETAILS

Sigma Aldrich - 441910

Packaging
1, 5 g in glass bottle