diethyl (1-phenylethyl)phosphonate

• ChemBase ID: 150077
• Molecular Formular: C12H19O3P
• Molecular Mass: 242.251221
• Monoisotopic Mass: 242.1071811
• SMILES: CCOP(=O)(C(C)c1ccccc1)OCC
• Canonical SMILES: CCOP(=O)(C(c1ccccc1)C)OCC
• InChI: InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
• InChIKey: FODNNPZZKXOLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (1-phenylethyl)phosphonate
• IUPAC Traditional name: diethyl 1-phenylethylphosphonate
• Synonyms: NSC 220102; Diethyl 1-phenylethyl phosphonate; 1-苯乙基膦酸二乙酯

Database IDs

• CAS Number: 33973-48-7
• MDL Number: MFCD00961781
• PubChem SID: 24878558; 162244239
• PubChem CID: 99789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.776634
• LogD (pH = 7.4): 2.776634
• Log P: 2.776634
• Molar Refractivity: 64.9188 cm^3
• Polarizability: 26.039812 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130 °C/0.6 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• RTECS: SZ9065000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: C6H5(CH2)2PO(OCH2CH3)2

DETAILS

Sigma Aldrich - 541796

Packaging
10 g in glass bottle
Application
Reactant for:
• Carbanion oxidative nucleophilic substitution of hydrogen1
• Base-catalyzed olefination2