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

• ChemBase ID: 139642
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: C#CCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: C#CCCN1C(=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/h1,4-7H,3,8H2
• InChIKey: YIMNQWSIQLKYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14396-90-8
• MDL Number: MFCD03695464
• PubChem SID: 162233890; 24882357
• PubChem CID: 11171619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4338434
• LogD (pH = 7.4): 1.4338434
• Log P: 1.4338434
• Molar Refractivity: 56.5467 cm^3
• Polarizability: 20.405941 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-142 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H9NO2

DETAILS

Sigma Aldrich - 630861

Packaging
5, 25 g in glass bottle