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95058-92-7 molecular structure
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ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate

ChemBase ID: 68437
Molecular Formular: C10H16F2O5
Molecular Mass: 254.2278464
Monoisotopic Mass: 254.09658005
SMILES and InChIs

SMILES:
C(=O)(C(C(C1OC(OC1)(C)C)O)(F)F)OCC
Canonical SMILES:
CCOC(=O)C(C(C1COC(O1)(C)C)O)(F)F
InChI:
InChI=1S/C10H16F2O5/c1-4-15-8(14)10(11,12)7(13)6-5-16-9(2,3)17-6/h6-7,13H,4-5H2,1-3H3
InChIKey:
OUFRYOWGFSOSEY-UHFFFAOYSA-N

Cite this record

CBID:68437 http://www.chembase.cn/molecule-68437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
IUPAC Traditional name
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
Synonyms
Ethyl (3R,S)-2,2-difluoro-3-hydroxy-3-(2,2-dimethyldioxolan-4-yl)propionate
CAS Number
95058-92-7
PubChem SID
162034168
PubChem CID
13477297

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13477297 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.366341  H Acceptors
H Donor LogD (pH = 5.5) 0.9088835 
LogD (pH = 7.4) 0.90883726  Log P 0.9088841 
Molar Refractivity 52.8138 cm3 Polarizability 21.014221 Å3
Polar Surface Area 64.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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