2-chloro-2-phenyl-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 73930
• Molecular Formular: C15H9ClO2
• Molecular Mass: 256.68376
• Monoisotopic Mass: 256.02910721
• SMILES: O=C1c2c(cccc2)C(=O)C1(c1ccccc1)Cl
• Canonical SMILES: O=C1c2ccccc2C(=O)C1(Cl)c1ccccc1
• InChI: InChI=1S/C15H9ClO2/c16-15(10-6-2-1-3-7-10)13(17)11-8-4-5-9-12(11)14(15)18/h1-9H
• InChIKey: WLIOLLJVNICKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenyl-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-chloro-2-phenylindene-1,3-dione
• Synonyms: 2-Chloro-2-phenylindan-1,3-dione

Database IDs

• MDL Number: MFCD00184411
• PubChem SID: 162038849
• PubChem CID: 350195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6439795
• LogD (pH = 7.4): 3.6439795
• Log P: 3.6439795
• Molar Refractivity: 69.5305 cm^3
• Polarizability: 26.638563 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-116°C

Safety Information

• Storage Warning: Irritant