2-(4-chlorobut-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 302451
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: ClCC#CCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: ClCC#CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H8ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,7-8H2
• InChIKey: TXNDRPKNOXQAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobut-2-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-chlorobut-2-yn-1-yl)isoindole-1,3-dione
• Synonyms: 1-Chloro-4-(N-phthalimido)-2-butyne; N-(4-Chloro-2-butynyl)phthalimide; N-(4-氯-2-丁基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 4819-69-6
• MDL Number: MFCD01318120
• Beilstein Number: 179626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.055433
• LogD (pH = 7.4): 2.055433
• Log P: 2.055433
• Molar Refractivity: 62.1182 cm^3
• Polarizability: 22.278275 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-120°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 97%