[3,3-bis(propan-2-yloxy)propyl]triphenylphosphanium bromide

• ChemBase ID: 74852
• Molecular Formular: C27H34BrO2P
• Molecular Mass: 501.435421
• Monoisotopic Mass: 500.14797896
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCC(OC(C)C)OC(C)C.[Br-]
• Canonical SMILES: CC(OC(OC(C)C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C27H34O2P.BrH/c1-22(2)28-27(29-23(3)4)20-21-30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23,27H,20-21H2,1-4H3;1H/q+1;/p-1
• InChIKey: AAVVGPXJZLGGPO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,3-bis(propan-2-yloxy)propyl]triphenylphosphanium bromide
• IUPAC Traditional name: (3,3-diisopropoxypropyl)triphenylphosphanium bromide
• Synonyms: [3,3-Bis(1-methylethoxy)propyl]triphenylphosphonium bromide

Database IDs

• CAS Number: 72931-54-5
• MDL Number: MFCD00216916
• PubChem SID: 162039770
• PubChem CID: 2724935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.676787
• LogD (pH = 7.4): 6.676787
• Log P: 6.676787
• Molar Refractivity: 126.8324 cm^3
• Polarizability: 50.49111 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic