2-(5-chloro-2-hydroxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 37099
• Molecular Formular: C14H8ClNO3
• Molecular Mass: 273.67122
• Monoisotopic Mass: 273.0192708
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1O)Cl
• Canonical SMILES: Clc1ccc(c(c1)N1C(=O)c2c(C1=O)cccc2)O
• InChI: InChI=1S/C14H8ClNO3/c15-8-5-6-12(17)11(7-8)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7,17H
• InChIKey: BCMPZSSDUJUWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-hydroxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(5-chloro-2-hydroxyphenyl)isoindole-1,3-dione
• Synonyms: 2-(5-Chloro-2-hydroxyphenyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00432185
• PubChem SID: 161000406
• PubChem CID: 824080

CALCULATED PROPERTIES

• Acid pKa: 7.709857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8728862
• LogD (pH = 7.4): 2.7039347
• Log P: 2.875537
• Molar Refractivity: 70.7748 cm^3
• Polarizability: 26.600018 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false