7-bromo-4-methoxy-1H-indole

• ChemBase ID: 12426
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: [nH]1ccc2c(ccc(c12)Br)OC
• Canonical SMILES: COc1ccc(c2c1cc[nH]2)Br
• InChI: InChI=1S/C9H8BrNO/c1-12-8-3-2-7(10)9-6(8)4-5-11-9/h2-5,11H,1H3
• InChIKey: WWKHWWGUJPWWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-methoxy-1H-indole
• IUPAC Traditional name: 7-bromo-4-methoxy-1H-indole
• Synonyms: 7-Bromo-4-methoxyindole

Database IDs

• CAS Number: 81224-16-0
• MDL Number: MFCD04037872
• PubChem SID: 160975733
• PubChem CID: 3695499

CALCULATED PROPERTIES

• Acid pKa: 15.746473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6830893
• LogD (pH = 7.4): 2.6830893
• Log P: 2.6830893
• Molar Refractivity: 51.2305 cm^3
• Polarizability: 20.76483 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%