1H-indol-4-ylmethanol

• ChemBase ID: 74780
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: [nH]1ccc2c(cccc12)CO
• Canonical SMILES: OCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C9H9NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-5,10-11H,6H2
• InChIKey: BVSGXWCTWBZFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-4-ylmethanol; (1H-indol-4-yl)methanol
• IUPAC Traditional name: 1H-indol-4-ylmethanol
• Synonyms: 1H-Indol-4-ylmethanol; 4-(Hydroxymethyl)-1H-indole; 1H-indol-4-ylmethanol; INDOLE-4-METHANOL

Database IDs

• CAS Number: 1074-85-7
• MDL Number: MFCD01632220
• PubChem SID: 162039698
• PubChem CID: 2773457

CALCULATED PROPERTIES

• Acid pKa: 15.086152
• 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: 18.034702 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 66 - 68°C
• Hydrophobicity(logP): 1.094

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%; 98%