[2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride

• ChemBase ID: 152803
• Molecular Formular: C24H26ClO2P
• Molecular Mass: 412.888801
• Monoisotopic Mass: 412.13589438
• SMILES: CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)(C)C.[Cl-]
• InChI: InChI=1S/C24H26O2P.ClH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
• InChIKey: PWEGQXPODNSKMU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride
• IUPAC Traditional name: [2-(tert-butoxy)-2-oxoethyl]triphenylphosphanium chloride
• Synonyms: Carbo-tert-butoxymethyl triphenylphosphonium chloride; (tert-Butoxycarbonylmethyl)triphenylphosphonium chloride; (叔丁氧基羰基甲基)氯化三苯基磷98+%; (叔丁氧基羰基甲基)氯化三苯基磷

Database IDs

• CAS Number: 35000-37-4
• MDL Number: MFCD00043160
• Beilstein Number: 4116684
• PubChem SID: 24852241; 162246946
• PubChem CID: 16211488

CALCULATED PROPERTIES

• Acid pKa: 19.997911
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.098072
• LogD (pH = 7.4): 5.098072
• Log P: 5.098072
• Molar Refractivity: 111.9789 cm^3
• Polarizability: 44.324696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 190°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338-P337+P313-P405-P403+P233-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 98+%
• Linear Formula: (CH3)3COCOCH2P+(C6H5)3Cl

DETAILS

Sigma Aldrich - 20423

Other Notes
Reagent for Wittig-reactions 3,4; Synthesis of α-diazophosphonium salts5
Packaging
25 g in poly bottle
Application
Reactant for:
• Stereoselective preparation of (arylamino)quinazoline derivatives bearing tethered acrylamide moieties as inhibitors of epidermal growth factor receptor and histone deacetylase1
• Thermal decomposition reactions2