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

• ChemBase ID: 797730
• Molecular Formular: C10H8ClN
• Molecular Mass: 177.63022
• Monoisotopic Mass: 177.03452694
• SMILES: C1(CCc2ccc(cc12)Cl)C#N
• Canonical SMILES: N#CC1CCc2c1cc(Cl)cc2
• InChI: InChI=1S/C10H8ClN/c11-9-4-3-7-1-2-8(6-12)10(7)5-9/h3-5,8H,1-2H2
• InChIKey: KDUGYAFJPILFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-indene-1-carbonitrile
• IUPAC Traditional name: 6-chloro-2,3-dihydro-1H-indene-1-carbonitrile
• Synonyms: 6-Chloro-indan-1-carbonitrile

Database IDs

• CAS Number: 783335-50-2

CALCULATED PROPERTIES

• Acid pKa: 14.024752
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8656695
• LogD (pH = 7.4): 2.8656693
• Log P: 2.8656695
• Molar Refractivity: 48.9632 cm^3
• Polarizability: 18.66151 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%