2-(2,3-dihydro-1H-inden-1-yl)acetonitrile

• ChemBase ID: 802213
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: C(C#N)C1CCc2c1cccc2
• Canonical SMILES: N#CCC1CCc2c1cccc2
• InChI: InChI=1S/C11H11N/c12-8-7-10-6-5-9-3-1-2-4-11(9)10/h1-4,10H,5-7H2
• InChIKey: PLUVXNOSEACTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)acetonitrile
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)acetonitrile
• Synonyms: 2,3-DIHYDRO-1H-INDEN-1-YLACETONITRILE

Database IDs

• CAS Number: 26452-99-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4502263
• LogD (pH = 7.4): 2.4502263
• Log P: 2.4502263
• Molar Refractivity: 48.7335 cm^3
• Polarizability: 18.587725 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%