4-(5-bromo-1H-indol-3-yl)butan-2-one

• ChemBase ID: 42900
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: [nH]1cc(c2c1ccc(c2)Br)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C12H12BrNO/c1-8(15)2-3-9-7-14-12-5-4-10(13)6-11(9)12/h4-7,14H,2-3H2,1H3
• InChIKey: BMBGIWSHPOWWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-1H-indol-3-yl)butan-2-one
• IUPAC Traditional name: 4-(5-bromo-1H-indol-3-yl)butan-2-one
• Synonyms: 4-(5-Bromo-1H-indol-3-yl)-2-butanone

Database IDs

• MDL Number: MFCD09972220
• PubChem SID: 162047663
• PubChem CID: 11118987

CALCULATED PROPERTIES

• Acid pKa: 16.07532
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.252703
• LogD (pH = 7.4): 3.252703
• Log P: 3.252703
• Molar Refractivity: 64.227 cm^3
• Polarizability: 25.64792 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86 °C; 84-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%