1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 58618
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2
• InChIKey: VEBLIIOSJXGVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]indole-2,3-dione
• Synonyms: 1-(4-Chlorobenzyl)-1H-indole-2,3-dione; 1-(4-Chloro-benzyl)-1H-indole-2,3-dione

Database IDs

• CAS Number: 26960-66-7
• MDL Number: MFCD00030254
• PubChem SID: 162063381
• PubChem CID: 277990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1441274
• LogD (pH = 7.4): 3.1441274
• Log P: 3.1441274
• Molar Refractivity: 73.0083 cm^3
• Polarizability: 27.826488 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%