1-(6-bromo-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 271009
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1(c[nH]c2c1ccc(c2)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)[nH]cc2C(=O)C
• InChI: InChI=1S/C10H8BrNO/c1-6(13)9-5-12-10-4-7(11)2-3-8(9)10/h2-5,12H,1H3
• InChIKey: JKNOMMZAFCVSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-bromo-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-bromo-1H-indol-3-yl)ethanone
• Synonyms: 1-(6-bromo-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09834653
• PubChem SID: 164326919
• PubChem CID: 23245462

CALCULATED PROPERTIES

• Acid pKa: 13.131505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.398408
• LogD (pH = 7.4): 2.3984072
• Log P: 2.398408
• Molar Refractivity: 55.1701 cm^3
• Polarizability: 21.977999 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%