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156748-67-3 molecular structure
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diethyl (2,2,2-trifluoro-1-hydroxyethyl)phosphonate

ChemBase ID: 151385
Molecular Formular: C6H12F3O4P
Molecular Mass: 236.1260506
Monoisotopic Mass: 236.04253015
SMILES and InChIs

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

Cite this record

CBID:151385 http://www.chembase.cn/molecule-151385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
156748-67-3
MDL Number
MFCD00239425
PubChem SID
24867544
162245539
PubChem CID
4568496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
439827 external link Add to cart Please log in.
Data Source Data ID
PubChem 4568496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.032517  H Acceptors
H Donor LogD (pH = 5.5) 1.1940279 
LogD (pH = 7.4) 1.1841587  Log P 1.1941552 
Molar Refractivity 42.5846 cm3 Polarizability 16.938995 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-63 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Linear Formula
CF3CH(OH)P(O)(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439827 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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