2-bromo-1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one

• ChemBase ID: 92902
• Molecular Formular: C10H6Br2OS
• Molecular Mass: 334.02704
• Monoisotopic Mass: 331.85060981
• SMILES: s1c2ccc(cc2c(c1)C(=O)CBr)Br
• Canonical SMILES: BrCC(=O)c1csc2c1cc(Br)cc2
• InChI: InChI=1S/C10H6Br2OS/c11-4-9(13)8-5-14-10-2-1-6(12)3-7(8)10/h1-3,5H,4H2
• InChIKey: QFZPWQQHQRYUKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromo-1-benzothiophen-3-yl)ethanone
• Synonyms: 2-bromo-1-(5-bromo-3-benzo[b]thienyl)ethanone; 2-Bromo-1-(5-bromo-1-benzothiophen-3-yl)ethan-1-one; 5-Bromo-3-(bromoacetyl)-1-benzothiophene; 5-Bromo-3-(bromoacetyl)benzo[b]thiophene 97%

Database IDs

• CAS Number: 850375-12-1
• MDL Number: MFCD06797474
• PubChem SID: 162079600
• PubChem CID: 2795548

CALCULATED PROPERTIES

• Acid pKa: 14.794527
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8985097
• LogD (pH = 7.4): 3.8985097
• Log P: 3.8985097
• Molar Refractivity: 65.1604 cm^3
• Polarizability: 25.87544 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-157°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Keep Cold

Product Information

• Purity: 97%