(5-bromo-1H-indol-3-yl)methanol

• ChemBase ID: 260732
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1(c2c([nH]c1)ccc(c2)Br)CO
• Canonical SMILES: OCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H8BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-4,11-12H,5H2
• InChIKey: UBNBFZVNTVNJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1H-indol-3-yl)methanol
• IUPAC Traditional name: (5-bromo-1H-indol-3-yl)methanol
• Synonyms: (5-bromo-1H-indol-3-yl)methanol

Database IDs

• MDL Number: MFCD01246624
• PubChem SID: 164316642
• PubChem CID: 4272891

CALCULATED PROPERTIES

• Acid pKa: 15.073389
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.0734107
• LogD (pH = 7.4): 2.0734107
• Log P: 2.0734107
• Molar Refractivity: 51.5832 cm^3
• Polarizability: 20.696297 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%