1-[(2,6-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 41062
• Molecular Formular: C15H9Cl2NO2
• Molecular Mass: 306.14346
• Monoisotopic Mass: 305.00103389
• SMILES: N1(C(=O)C(=O)c2c1cccc2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: O=C1c2ccccc2N(C1=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H9Cl2NO2/c16-11-5-3-6-12(17)10(11)8-18-13-7-2-1-4-9(13)14(19)15(18)20/h1-7H,8H2
• InChIKey: DGUYNCOMHJNSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]indole-2,3-dione
• Synonyms: 1-(2,6-Dichlorobenzyl)-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00141590
• PubChem SID: 162045825
• PubChem CID: 1970475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.748172
• LogD (pH = 7.4): 3.748172
• Log P: 3.748172
• Molar Refractivity: 77.8131 cm^3
• Polarizability: 29.74202 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%