3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl chloride

• ChemBase ID: 63815
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)Cl
• Canonical SMILES: ClC(=O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2
• InChIKey: ZEQHPUCQCWTFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl chloride
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propanoyl chloride
• Synonyms: 1-(2-Phthalimidopropionyl)chloride

Database IDs

• CAS Number: 17137-11-0
• MDL Number: MFCD00023095
• PubChem SID: 162029554
• PubChem CID: 86966

CALCULATED PROPERTIES

• Acid pKa: 19.059324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1654248
• LogD (pH = 7.4): 1.1654248
• Log P: 1.1654248
• Molar Refractivity: 58.854 cm^3
• Polarizability: 21.705442 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%