2-(5-bromo-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 40713
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: [nH]1cc(c2c1ccc(c2)Br)CCO
• Canonical SMILES: OCCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H10BrNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2
• InChIKey: ZENXDUDCTZLSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)ethanol
• Synonyms: 2-(5-Bromo-1H-indol-3-yl)ethanol; 2-(5-Bromo-1H-indol-3-yl)-1-ethanol; 5-Bromotryptophol; 5-Bromo-3-(2-hydroxyethyl)-1H-indole

Database IDs

• CAS Number: 32774-29-1
• MDL Number: MFCD00130167
• PubChem SID: 162045476
• PubChem CID: 122956

CALCULATED PROPERTIES

• Acid pKa: 15.7877445
• 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: 22.453001 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%