2-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 111868
• Molecular Formular: C11H7NO3
• Molecular Mass: 201.17818
• Monoisotopic Mass: 201.04259309
• SMILES: O=C1N(OCC#C)C(=O)c2c1cccc2
• Canonical SMILES: C#CCON1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H7NO3/c1-2-7-15-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
• InChIKey: HBGZBVPXPDNXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)isoindole-1,3-dione
• Synonyms: N-(PROPARGYLOXY)PHTHALIMIDE; N-Propargyloxyphthalimide; N-炔丙基氧基酞亚胺

Database IDs

• CAS Number: 4616-63-1
• EC Number: 225-024-0
• MDL Number: MFCD00005890
• Beilstein Number: 1530730
• PubChem SID: 162096808
• PubChem CID: 78357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.296285
• LogD (pH = 7.4): 1.296285
• Log P: 1.296285
• Molar Refractivity: 53.1419 cm^3
• Polarizability: 19.2973 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05221450

MP Biomedicals Rare Chemical collection