diethyl [(2E)-3-phenylprop-2-en-1-yl]phosphonate

• ChemBase ID: 139610
• Molecular Formular: C13H19O3P
• Molecular Mass: 254.261921
• Monoisotopic Mass: 254.1071811
• SMILES: CCOP(=O)(C/C=C/c1ccccc1)OCC
• Canonical SMILES: CCOP(=O)(C/C=C/c1ccccc1)OCC
• InChI: InChI=1S/C13H19O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-11H,3-4,12H2,1-2H3/b11-8+
• InChIKey: AWKOMEXJXBINBQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2E)-3-phenylprop-2-en-1-yl]phosphonate; diethyl (3-phenylprop-2-en-1-yl)phosphonate
• IUPAC Traditional name: diethyl (2E)-3-phenylprop-2-en-1-ylphosphonate; diethyl 3-phenylprop-2-en-1-ylphosphonate
• Synonyms: Diethyl trans-cinnamylphosphonate; Cinnamylphosphonic acid diethyl ester; Diethyl cinnamylphosphonate; 反-肉桂基膦酸二乙酯; 苯丙烯基磷酸二乙酯

Database IDs

• CAS Number: 17316-55-1; 52378-69-5
• MDL Number: MFCD00798606
• PubChem SID: 24881504; 162233858
• PubChem CID: 5914782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0471327
• LogD (pH = 7.4): 3.0471327
• Log P: 3.0471327
• Molar Refractivity: 70.6948 cm^3
• Polarizability: 27.711363 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F
• Density: 1.093 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5280(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 98%
• Linear Formula: C6H5CH=CHCH2PO(OC2H5)2

DETAILS

Sigma Aldrich - 594385

Packaging
5 g in glass bottle