ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate

• ChemBase ID: 150419
• Molecular Formular: C8H15Cl2O5P
• Molecular Mass: 293.081461
• Monoisotopic Mass: 292.00341557
• SMILES: CCOC(=O)C(P(=O)(OCC)OCC)(Cl)Cl
• Canonical SMILES: CCOC(=O)C(P(=O)(OCC)OCC)(Cl)Cl
• InChI: InChI=1S/C8H15Cl2O5P/c1-4-13-7(11)8(9,10)16(12,14-5-2)15-6-3/h4-6H2,1-3H3
• InChIKey: PNIZABWIGNVQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate
• IUPAC Traditional name: ethyl 2,2-dichloro-2-(diethoxyphosphoryl)acetate
• Synonyms: Triethyl 2,2-dichloro-2-phosphonoacetate; 2,2-二氯-2-膦酰基乙酸三乙酯

Database IDs

• CAS Number: 5823-12-1
• MDL Number: MFCD00192517
• PubChem SID: 24864863; 162244580
• PubChem CID: 3587902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3399196
• LogD (pH = 7.4): 2.3399196
• Log P: 2.3399196
• Molar Refractivity: 62.2186 cm^3
• Polarizability: 24.924479 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86 °C/0.01 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.289 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 98%
• Linear Formula: (C2H5O)2P(O)CCl2CO2C2H5

DETAILS

Sigma Aldrich - 400025

Packaging
5 mL in glass bottle