(7-bromo-1H-indol-2-yl)methanol

• ChemBase ID: 292610
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: OCc1cc2c([nH]1)c(Br)ccc2
• Canonical SMILES: OCc1cc2c([nH]1)c(Br)ccc2
• InChI: InChI=1S/C9H8BrNO/c10-8-3-1-2-6-4-7(5-12)11-9(6)8/h1-4,11-12H,5H2
• InChIKey: LRESNFOVIGJKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-1H-indol-2-yl)methanol
• IUPAC Traditional name: (7-bromo-1H-indol-2-yl)methanol
• Synonyms: (7-Bromo-1H-indol-2-yl)methanol

Database IDs

• CAS Number: 53590-63-9
• PubChem SID: 180678141
• PubChem CID: 44720770

CALCULATED PROPERTIES

• Acid pKa: 14.268364
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9934118
• LogD (pH = 7.4): 1.9934118
• Log P: 1.9934118
• Molar Refractivity: 51.4607 cm^3
• Polarizability: 20.704235 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%