2-bromo-1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethan-1-one

• ChemBase ID: 40799
• Molecular Formular: C10H9BrCl2O3S
• Molecular Mass: 360.05166
• Monoisotopic Mass: 357.88328251
• SMILES: c1(S(=O)(=O)CC)c(c(c(cc1)C(=O)CBr)Cl)Cl
• Canonical SMILES: BrCC(=O)c1ccc(c(c1Cl)Cl)S(=O)(=O)CC
• InChI: InChI=1S/C10H9BrCl2O3S/c1-2-17(15,16)8-4-3-6(7(14)5-11)9(12)10(8)13/h3-4H,2,5H2,1H3
• InChIKey: JWJCTECZTPRUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethanone
• Synonyms: 2-Bromo-1-[2,3-dichloro-4-(ethylsulfonyl)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD07698582
• PubChem SID: 162045562
• PubChem CID: 7062178

CALCULATED PROPERTIES

• Acid pKa: 14.47431
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8111274
• LogD (pH = 7.4): 2.8111274
• Log P: 2.8111274
• Molar Refractivity: 72.4763 cm^3
• Polarizability: 28.731413 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; >95%