2-methyl-1H-indol-4-ol

• ChemBase ID: 294316
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: Oc1cccc2c1cc(C)[nH]2
• Canonical SMILES: Cc1cc2c([nH]1)cccc2O
• InChI: InChI=1S/C9H9NO/c1-6-5-7-8(10-6)3-2-4-9(7)11/h2-5,10-11H,1H3
• InChIKey: XBVSGEGNQZAQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indol-4-ol
• IUPAC Traditional name: 2-methyl-1H-indol-4-ol
• Synonyms: 2-Methyl-1H-indol-4-ol; 2-Methyl-4-indolol; 4-Hydroxy-2-methylindole; 4-羟基-2-甲基吲哚

Database IDs

• CAS Number: 35320-67-3
• MDL Number: MFCD00152133
• PubChem SID: 180679847
• PubChem CID: 590225

CALCULATED PROPERTIES

• Acid pKa: 9.271949
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9679309
• LogD (pH = 7.4): 1.9622483
• Log P: 1.9680039
• Molar Refractivity: 44.2751 cm^3
• Polarizability: 17.942686 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%