2-(1H-indol-2-yl)acetonitrile

• ChemBase ID: 165112
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: c1ccc2c(c1)cc([nH]2)CC#N
• Canonical SMILES: N#CCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H8N2/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,12H,5H2
• InChIKey: RORMSTAFXZRNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-indol-2-yl)acetonitrile
• Synonyms: 1H-Indole-2-acetonitrile; 2-(Cyanomethyl)indole; 1H-INDOLE-2-ACETONITRILE

Database IDs

• CAS Number: 7210-27-7
• PubChem SID: 162259245
• PubChem CID: 169731

CALCULATED PROPERTIES

• Acid pKa: 13.76029
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6877061
• LogD (pH = 7.4): 1.6877059
• Log P: 1.6877061
• Molar Refractivity: 47.3089 cm^3
• Polarizability: 19.112423 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Dark Brown Solid
• Melting Point: 95-97°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C981920

Intermediate in the preparation of carcinogenic indole derivatives.

REFERENCES

• Kato, M., et al.: Chem. Pharm. Bull., 42, 2556 (1994)