(1H-indol-5-yl)methanol

• ChemBase ID: 33880
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12c([nH]cc1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2
• InChIKey: ZSHFWQNPJMUBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-5-yl)methanol; 1H-indol-5-ylmethanol
• IUPAC Traditional name: 1H-indol-5-ylmethanol
• Synonyms: (1H-indol-5-yl)methanol; 5-(Hydroxymethyl)-1H-indole; INDOLE-5-METHANOL; 1H-Indol-5-ylmethanol

Database IDs

• CAS Number: 1075-25-8
• MDL Number: MFCD02179594
• PubChem SID: 160997187
• PubChem CID: 2773458

CALCULATED PROPERTIES

• Acid pKa: 14.910886
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.304658
• LogD (pH = 7.4): 1.304658
• Log P: 1.304658
• Molar Refractivity: 43.9604 cm^3
• Polarizability: 18.033552 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C

Safety Information

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

Product Information

• Purity: 95+%; 98%