4-methyl-1H-indole

• ChemBase ID: 15090
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: c1c[nH]c2c1c(ccc2)C
• Canonical SMILES: Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3
• InChIKey: PZOUSPYUWWUPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-indole
• IUPAC Traditional name: 4-methylindole
• Synonyms: 4-Methyl-1H-indole 97+%; 4-Methylindole; 4-methyl-1H-indole

Database IDs

• CAS Number: 16096-32-5
• EC Number: 240-262-5
• MDL Number: MFCD00005668
• PubChem SID: 160978397
• PubChem CID: 85282

CALCULATED PROPERTIES

• Acid pKa: 16.840416
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.5854292
• LogD (pH = 7.4): 2.5854292
• Log P: 2.5854292
• Molar Refractivity: 42.1857 cm^3
• Polarizability: 17.42589 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5°C
• Boiling Point: 267°C
• Flash Point: >112°C
• Density: 1.06; 1.062
• Refractive Index: 1.606; 1.6060
• Hydrophobicity(logP): 2.631

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT, LIGHT SENSITIVE; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 98%