2,3-dihydro-1H-indene-1-carbonitrile

• ChemBase ID: 272927
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: N#CC1c2c(CC1)cccc2
• Canonical SMILES: N#CC1CCc2c1cccc2
• InChI: InChI=1S/C10H9N/c11-7-9-6-5-8-3-1-2-4-10(8)9/h1-4,9H,5-6H2
• InChIKey: CAFXXESJSIBJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indene-1-carbonitrile
• IUPAC Traditional name: 2,3-dihydro-1H-indene-1-carbonitrile
• Synonyms: 2,3-dihydro-1H-indene-1-carbonitrile

Database IDs

• CAS Number: 26452-97-1
• MDL Number: MFCD09842529
• PubChem SID: 164328837
• PubChem CID: 3015277

CALCULATED PROPERTIES

• Acid pKa: 14.625886
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2616248
• LogD (pH = 7.4): 2.2616248
• Log P: 2.2616248
• Molar Refractivity: 44.1584 cm^3
• Polarizability: 16.817635 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%; 95+%; 98%