diethyl (trichloromethyl)phosphonate

• ChemBase ID: 150295
• Molecular Formular: C5H10Cl3O3P
• Molecular Mass: 255.463861
• Monoisotopic Mass: 253.94331385
• SMILES: CCOP(=O)(C(Cl)(Cl)Cl)OCC
• Canonical SMILES: CCOP(=O)(C(Cl)(Cl)Cl)OCC
• InChI: InChI=1S/C5H10Cl3O3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3
• InChIKey: RVAQSYWDOSHWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (trichloromethyl)phosphonate
• IUPAC Traditional name: diethyl trichloromethylphosphonate
• Synonyms: Diethyl (trichloromethyl)phosphonate; Diethyl trichloromethylphosphonate; 三氯甲基膦酸二乙酯; 三氯甲基膦酸二乙酯,98%

Database IDs

• CAS Number: 866-23-9
• MDL Number: MFCD00013666
• Beilstein Number: 1210640
• PubChem SID: 162244456; 24863314
• PubChem CID: 70085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1347823
• LogD (pH = 7.4): 3.1347823
• Log P: 3.1347823
• Molar Refractivity: 50.5946 cm^3
• Polarizability: 20.521166 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 128°C/14mm; 130-131 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.362 g/mL at 25 °C(lit.); 1.3670
• Refractive Index: 1.4620; n20/D 1.463(lit.)

Safety Information

• RTECS: TA0988000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3278
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3CH2O)2P(O)CCl3

DETAILS

Sigma Aldrich - 374520

Packaging
5, 25 g in glass bottle