1-methyl-1H-indole-3-carbonitrile

• ChemBase ID: 297261
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: Cn1cc(c2c1cccc2)C#N
• Canonical SMILES: N#Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C10H8N2/c1-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,1H3
• InChIKey: FBAXZPMXGBNBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-indole-3-carbonitrile
• IUPAC Traditional name: 1-methylindole-3-carbonitrile
• Synonyms: 1-Methylindole-3-carbonitrile; 1-methyl-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 24662-37-1
• MDL Number: MFCD00466602
• PubChem SID: 180682792
• PubChem CID: 2307681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1517801
• LogD (pH = 7.4): 2.1517801
• Log P: 2.1517801
• Molar Refractivity: 47.7628 cm^3
• Polarizability: 19.194105 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%