6-bromo-2-phenyl-1H-indole

• ChemBase ID: 53125
• Molecular Formular: C14H10BrN
• Molecular Mass: 272.1399
• Monoisotopic Mass: 270.99966133
• SMILES: [nH]1c(cc2ccc(cc12)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(c2)c1ccccc1
• InChI: InChI=1S/C14H10BrN/c15-12-7-6-11-8-13(16-14(11)9-12)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: OEGOKUSDZLQDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-phenyl-1H-indole
• IUPAC Traditional name: 6-bromo-2-phenyl-1H-indole
• Synonyms: 6-Bromo-2-phenyl-1H-indole

Database IDs

• CAS Number: 77185-71-8
• MDL Number: MFCD11976327
• PubChem SID: 162057888
• PubChem CID: 10423352

CALCULATED PROPERTIES

• Acid pKa: 14.824263
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.407987
• LogD (pH = 7.4): 4.407987
• Log P: 4.407987
• Molar Refractivity: 69.781 cm^3
• Polarizability: 29.11588 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%