2-[2-(2-chloroethoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 77602
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CCOCCCl
• Canonical SMILES: ClCCOCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H12ClNO3/c13-5-7-17-8-6-14-11(15)9-3-1-2-4-10(9)12(14)16/h1-4H,5-8H2
• InChIKey: DCWWMFNXTOGDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloroethoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(2-chloroethoxy)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(2-chloroethoxy)ethyl]-1H-isoindole-1,3(2H)-dione; 2-[2-(2-Chloroethoxy)ethyl]-1H-isoindole-1,3(2H)-dione; N-[(2-Chloroethoxy)ethyl]phthalimide

Database IDs

• CAS Number: 58290-51-0
• MDL Number: MFCD00196075
• PubChem SID: 162042474
• PubChem CID: 2735735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5346135
• LogD (pH = 7.4): 1.5346135
• Log P: 1.5346135
• Molar Refractivity: 64.5983 cm^3
• Polarizability: 24.09601 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%