1-phenyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 40326
• Molecular Formular: C14H11NO
• Molecular Mass: 209.24324
• Monoisotopic Mass: 209.08406398
• SMILES: N1(C(=O)Cc2c1cccc2)c1ccccc1
• Canonical SMILES: O=C1Cc2c(N1c1ccccc1)cccc2
• InChI: InChI=1S/C14H11NO/c16-14-10-11-6-4-5-9-13(11)15(14)12-7-2-1-3-8-12/h1-9H,10H2
• InChIKey: OWPNVXATCSXTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-phenyl-3H-indol-2-one
• Synonyms: 1-Phenyl-1,3-dihydro-2H-indol-2-one; 1-Phenylindolin-2-one; 1-Phenylindolin-2-one; 1,3-Dihydro-1-phenyl-2H-indol-2-one 98%

Database IDs

• CAS Number: 3335-98-6
• MDL Number: MFCD00234850
• PubChem SID: 162045089
• PubChem CID: 314787

CALCULATED PROPERTIES

• Acid pKa: 13.334321
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5940747
• LogD (pH = 7.4): 2.5940742
• Log P: 2.5940747
• Molar Refractivity: 62.4784 cm^3
• Polarizability: 24.068726 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C; 123-125°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%