diethyl [2-(diethoxyphosphoryl)ethyl]phosphonate

• ChemBase ID: 75007
• Molecular Formular: C10H24O6P2
• Molecular Mass: 302.241482
• Monoisotopic Mass: 302.10481175
• SMILES: P(=O)(CCP(=O)(OCC)OCC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCP(=O)(OCC)OCC
• InChI: InChI=1S/C10H24O6P2/c1-5-13-17(11,14-6-2)9-10-18(12,15-7-3)16-8-4/h5-10H2,1-4H3
• InChIKey: RSQYXXACEZCDFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [2-(diethoxyphosphoryl)ethyl]phosphonate
• IUPAC Traditional name: diethyl 2-(diethoxyphosphoryl)ethylphosphonate
• Synonyms: Tetraethyl(ethylene)bisphosphonate; Tetraethyl ethylenediphosphonate; 1,2-Ethylenediphosphonic acid tetraethyl ester; 亚乙基二磷酸四乙酯

Database IDs

• CAS Number: 995-32-4
• EC Number: 213-625-0
• MDL Number: MFCD00015133
• Beilstein Number: 1800096
• PubChem SID: 24865737; 162039925
• PubChem CID: 70446

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9089009
• LogD (pH = 7.4): 0.9089009
• Log P: 0.9089009
• Molar Refractivity: 69.5582 cm^3
• Polarizability: 28.657497 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-154°C/0.9mm; 200-202 °C/14 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.146; 1.146 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: [-CH2P(O)(OC2H5)2]2