7-chloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 293597
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: O=C1CCc2c1c(Cl)ccc2
• Canonical SMILES: O=C1CCc2c1c(Cl)ccc2
• InChI: InChI=1S/C9H7ClO/c10-7-3-1-2-6-4-5-8(11)9(6)7/h1-3H,4-5H2
• InChIKey: YNFZQNGHYQYLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-chloro-2,3-dihydroinden-1-one
• Synonyms: 7-Chloro-1-indanone; 7-Chloro-indan-1-one

Database IDs

• CAS Number: 34911-25-6
• PubChem SID: 180679128
• PubChem CID: 11217449

CALCULATED PROPERTIES

• Acid pKa: 15.612027
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4406006
• LogD (pH = 7.4): 2.4406006
• Log P: 2.4406006
• Molar Refractivity: 44.5305 cm^3
• Polarizability: 17.055834 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%