[4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl]triphenylphosphanium bromide

• ChemBase ID: 295819
• Molecular Formular: C30H27BrNO2P
• Molecular Mass: 544.418641
• Monoisotopic Mass: 543.09627774
• SMILES: c1ccc(cc1)[P+](CCCCN1C(=O)c2ccccc2C1=O)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: O=C1N(CCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2.[Br-]
• InChI: InChI=1S/C30H27NO2P.BrH/c32-29-27-20-10-11-21-28(27)30(33)31(29)22-12-13-23-34(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26;/h1-11,14-21H,12-13,22-23H2;1H/q+1;/p-1
• InChIKey: YKNPTFHDEQEFAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butyl]triphenylphosphanium bromide
• IUPAC Traditional name: [4-(1,3-dioxoisoindol-2-yl)butyl]triphenylphosphanium bromide
• Synonyms: (4-Phthalimidobutyl)triphenylphosphonium bromide; (4-邻苯二甲酰亚胺丁基)三苯基溴化膦

Database IDs

• CAS Number: 65273-47-4
• MDL Number: MFCD02683092
• PubChem SID: 180681350
• PubChem CID: 19914622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9506874
• LogD (pH = 7.4): 5.9506874
• Log P: 5.9506874
• Molar Refractivity: 138.9737 cm^3
• Polarizability: 53.259052 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 200-202°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 97%