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

• ChemBase ID: 39911
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC#C
• Canonical SMILES: C#CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H7NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h1,3-6H,7H2
• InChIKey: PAZCLCHJOWLTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(prop-2-yn-1-yl)isoindole-1,3-dione
• Synonyms: 2-(2-Propynyl)-1H-isoindole-1,3(2H)-dione; N-Propargylphthalimide; N-Propargylphthalimide; N-丙炔基邻苯二甲酸胺; N-炔丙基邻苯二甲酰亚胺

Database IDs

• CAS Number: 7223-50-9
• EC Number: 230-621-4
• MDL Number: MFCD00065028
• PubChem SID: 161003218
• PubChem CID: 81644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1451821
• LogD (pH = 7.4): 1.1451821
• Log P: 1.1451821
• Molar Refractivity: 51.7917 cm^3
• Polarizability: 18.570887 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140 °C; 138-140°C; 148-152 °C; 148-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H7NO2

DETAILS

Sigma Aldrich - 696072

Packaging
5, 25 g in glass bottle