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

• ChemBase ID: 118528
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)Cl)C
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2)C(=O)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-6(9(12)14)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6H,1H3
• InChIKey: FVLYPXOSHYZOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17137-11-0
• MDL Number: MFCD00235215
• PubChem SID: 162102951
• PubChem CID: 4914672

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4971763
• LogD (pH = 7.4): 1.4971763
• Log P: 1.4971763
• Molar Refractivity: 58.6485 cm^3
• Polarizability: 21.706844 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: 1.938

Product Information

• Purity: 95+%