2-(4-bromo-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 68173
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C(Cc1c[nH]c2c1c(ccc2)Br)O
• Canonical SMILES: OCCc1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C10H10BrNO/c11-8-2-1-3-9-10(8)7(4-5-13)6-12-9/h1-3,6,12-13H,4-5H2
• InChIKey: UQTDRZYOUJTQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromo-1H-indol-3-yl)ethanol
• Synonyms: 2-(4-Bromo-1H-indol-3-yl)ethanol

Database IDs

• CAS Number: 202753-56-8
• MDL Number: MFCD08275164
• PubChem SID: 162033905
• PubChem CID: 16203889

CALCULATED PROPERTIES

• Acid pKa: 15.759818
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.362072
• LogD (pH = 7.4): 2.3620718
• Log P: 2.362072
• Molar Refractivity: 56.3382 cm^3
• Polarizability: 22.456896 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%