(4-chloro-1H-indol-2-yl)methanol

• ChemBase ID: 286631
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12c([nH]c(c1)CO)cccc2Cl
• Canonical SMILES: OCc1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C9H8ClNO/c10-8-2-1-3-9-7(8)4-6(5-12)11-9/h1-4,11-12H,5H2
• InChIKey: JZKSAKQPFWXXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-1H-indol-2-yl)methanol
• IUPAC Traditional name: (4-chloro-1H-indol-2-yl)methanol
• Synonyms: (4-chloro-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD19301592
• PubChem SID: 180672162
• PubChem CID: 21493038

CALCULATED PROPERTIES

• Acid pKa: 14.533465
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8287039
• LogD (pH = 7.4): 1.8287038
• Log P: 1.8287039
• Molar Refractivity: 48.6427 cm^3
• Polarizability: 19.858864 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.975

Product Information

• Purity: 95%