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

• ChemBase ID: 43635
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: [nH]1c2c(cc1CO)ccc(c2)Br
• Canonical SMILES: OCc1cc2c([nH]1)cc(cc2)Br
• InChI: InChI=1S/C9H8BrNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-4,11-12H,5H2
• InChIKey: CNSVVCNALIWZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-1H-indol-2-yl)methanol
• IUPAC Traditional name: (6-bromo-1H-indol-2-yl)methanol
• Synonyms: (6-Bromo-1H-indol-2-yl)methanol; (6-Bromo-1H-indol-2-yl)methanol; 6-Bromo-2-(hydroxymethyl)-1H-indole

Database IDs

• CAS Number: 923197-75-5
• MDL Number: MFCD08445239
• PubChem SID: 162048398
• PubChem CID: 13567957

CALCULATED PROPERTIES

• Acid pKa: 14.565607
• 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: 20.696712 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C; 115 - 117°C
• Hydrophobicity(logP): 2.125

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%