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

• ChemBase ID: 141106
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: CCC#CCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: CCC#CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C13H11NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h4-5,7-8H,2,9H2,1H3
• InChIKey: YGFAGDNPORPFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pent-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(pent-2-yn-1-yl)isoindole-1,3-dione
• Synonyms: 1-Phthalimido-2-pentyne; N-(2-Pentynyl)phthalimide; 1-苯二酰亚氨基-2-戊炔; N-(2-戊炔基)酞酰亚胺; N-(2-戊炔基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 339310-24-6
• MDL Number: MFCD08059360
• PubChem SID: 162235341
• PubChem CID: 8063354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4261808
• LogD (pH = 7.4): 2.4261808
• Log P: 2.4261808
• Molar Refractivity: 61.8935 cm^3
• Polarizability: 22.242283 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 97-101°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36; 36-43
• Safety Statements: 24-26-37-60; 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H319-H317
• GHS Precautionary statements: P261-P280-P305+P351+P338-P302+P352-P321-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NO2

DETAILS

Sigma Aldrich - 663026

Packaging
5, 25 g in glass bottle