diethyl (2,2,2-trifluoro-1-hydroxyethyl)phosphonate

• ChemBase ID: 151385
• Molecular Formular: C6H12F3O4P
• Molecular Mass: 236.1260506
• Monoisotopic Mass: 236.04253015
• SMILES: CCOP(=O)(C(C(F)(F)F)O)OCC
• Canonical SMILES: CCOP(=O)(C(C(F)(F)F)O)OCC
• InChI: InChI=1S/C6H12F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3
• InChIKey: ZVRKPNJLSIJXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2,2,2-trifluoro-1-hydroxyethyl)phosphonate
• IUPAC Traditional name: diethyl 2,2,2-trifluoro-1-hydroxyethylphosphonate
• Synonyms: Diethyl (2,2,2-trifluoro-1-hydroxyethyl)phosphonate; (2,2,2-三氟-1-羟乙基)膦酸二乙酯

Database IDs

• CAS Number: 156748-67-3
• MDL Number: MFCD00239425
• PubChem SID: 24867544; 162245539
• PubChem CID: 4568496

CALCULATED PROPERTIES

• Acid pKa: 9.032517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1940279
• LogD (pH = 7.4): 1.1841587
• Log P: 1.1941552
• Molar Refractivity: 42.5846 cm^3
• Polarizability: 16.938995 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Linear Formula: CF3CH(OH)P(O)(OC2H5)2

DETAILS

Sigma Aldrich - 439827

Packaging
1 g in glass bottle