(2-oxopropyl)triphenylphosphanium chloride

• ChemBase ID: 74880
• Molecular Formular: C21H20ClOP
• Molecular Mass: 354.809661
• Monoisotopic Mass: 354.09402957
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)C.[Cl-]
• Canonical SMILES: CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C21H20OP.ClH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
• InChIKey: XAMZZEBAJZJERT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxopropyl)triphenylphosphanium chloride
• IUPAC Traditional name: (2-oxopropyl)triphenylphosphanium chloride
• Synonyms: (2-Oxopropyl)triphenylphosphonium chloride; 2-Oxopropyltriphenylphosphonium chloride; Acetonyltriphenylphosphonium chloride; Acetonyltriphenylphosphonium chloride; 2-Oxopropyltriphenylphosphonium chloride; 丙酮基三苯基氯化鏻; 乙酰甲基三苯基氯化膦; 丙酮基三苯基氯化膦

Database IDs

• CAS Number: 1235-21-8
• EC Number: 214-974-1
• MDL Number: MFCD00011813
• Beilstein Number: 3922783
• PubChem SID: 24849718; 162039798
• PubChem CID: 196994

CALCULATED PROPERTIES

• Acid pKa: 18.218384
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2278438
• LogD (pH = 7.4): 4.2278438
• Log P: 4.2278438
• Molar Refractivity: 96.9553 cm^3
• Polarizability: 38.132767 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-245 °C(lit.); 244-248°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• RTECS: TA1841000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3COCH2P(Cl)(C6H5)3

DETAILS

Sigma Aldrich - 158070

Packaging
25 g in poly bottle
Application
Used to investigate the antimycobacterial activities of Me alkenyl quinolones1Reactant for synthesis of:
• Unsaturated esters and ketones containing multiple aromatic and heteroaromatic rings using Suzuki coupling - Wittig olefination2
• Fused oxygen and nitrogen heterocycles via regioselective cyclocondensation3 Reactant for Wittig olefinations4