[6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexyl]triphenylphosphanium bromide

• ChemBase ID: 296005
• Molecular Formular: C32H31BrNO2P
• Molecular Mass: 572.471801
• Monoisotopic Mass: 571.12757787
• SMILES: c1ccc(cc1)[P+](CCCCCCN1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C1N(CCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2.[Br-]
• InChI: InChI=1S/C32H31NO2P.BrH/c34-31-29-22-12-13-23-30(29)32(35)33(31)24-14-1-2-15-25-36(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28;/h3-13,16-23H,1-2,14-15,24-25H2;1H/q+1;/p-1
• InChIKey: SQTSHQQNNSLBJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)hexyl]triphenylphosphanium bromide
• IUPAC Traditional name: [6-(1,3-dioxoisoindol-2-yl)hexyl]triphenylphosphanium bromide
• Synonyms: (6-Phthalimidohexyl)triphenylphosphonium bromide; (6-邻苯二甲酰亚胺己基)三苯基溴化膦

Database IDs

• CAS Number: 129789-59-9
• MDL Number: MFCD04039776
• PubChem SID: 180681536
• PubChem CID: 57347786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8398247
• LogD (pH = 7.4): 6.8398247
• Log P: 6.8398247
• Molar Refractivity: 148.1757 cm^3
• Polarizability: 56.950085 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%