(2-methylpropyl)triphenylphosphanium bromide

• ChemBase ID: 137252
• Molecular Formular: C22H24BrP
• Molecular Mass: 399.303721
• Monoisotopic Mass: 398.0798994
• SMILES: CC(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C22H24P.BrH/c1-19(2)18-23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17,19H,18H2,1-2H3;1H/q+1;/p-1
• InChIKey: VIKPDPHNYHUZQW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)triphenylphosphanium bromide
• IUPAC Traditional name: (2-methylpropyl)triphenylphosphanium bromide
• Synonyms: (2-Methylpropyl)triphenylphosphonium bromide; Isobutyltriphenylphosphonium bromide; 异丁基三苯基溴化膦

Database IDs

• CAS Number: 22884-29-3
• EC Number: 245-291-7
• MDL Number: MFCD00031593
• Beilstein Number: 4171228
• PubChem SID: 162231517
• PubChem CID: 2724571

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.872094
• LogD (pH = 7.4): 5.872094
• Log P: 5.872094
• Molar Refractivity: 100.9654 cm^3
• Polarizability: 39.974865 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 198-202°C; 200-202 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Linear Formula: (CH3)2CHCH2P(C6H5)3Br

DETAILS

Sigma Aldrich - 377503

Application
Used to prepare the novel sponge-derived amino acid bengamide E1 and "hot pepper"capsaicinoids.2