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

• ChemBase ID: 141192
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: CC#CCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: CC#CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3
• InChIKey: COPWPECHFWIYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(but-2-yn-1-yl)isoindole-1,3-dione
• Synonyms: 1-Phthalimido-2-butyne; N-(2-Butynyl)phthalimide; 4-Phthalimido-2-butyne; 1-苯二酰亚氨基-2-丁炔; N-(2-丁炔基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 113439-83-1
• MDL Number: MFCD00160830
• PubChem SID: 24884178; 162235427
• PubChem CID: 8063352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9816122
• LogD (pH = 7.4): 1.9816122
• Log P: 1.9816122
• Molar Refractivity: 57.2925 cm^3
• Polarizability: 20.405712 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-223 °C; 219-223°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9NO2

DETAILS

Sigma Aldrich - 663034

Packaging
5, 25 g in glass bottle