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2368-93-6 molecular structure
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ethyl 3,3-difluorobutanoate

ChemBase ID: 142434
Molecular Formular: C6H10F2O2
Molecular Mass: 152.1392064
Monoisotopic Mass: 152.064886
SMILES and InChIs

SMILES:
CCOC(=O)CC(C)(F)F
Canonical SMILES:
CCOC(=O)CC(F)(F)C
InChI:
InChI=1S/C6H10F2O2/c1-3-10-5(9)4-6(2,7)8/h3-4H2,1-2H3
InChIKey:
JSMRUPPAFDYIRD-UHFFFAOYSA-N

Cite this record

CBID:142434 http://www.chembase.cn/molecule-142434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3,3-difluorobutanoate
IUPAC Traditional name
ethyl 3,3-difluorobutanoate
Synonyms
3,3-Difluorobutyric acid ethyl ester
Ethyl 3,3-difluorobutyrate
3,3-二氟丁酸乙酯
CAS Number
2368-93-6
MDL Number
MFCD15144889
Beilstein Number
1759658
PubChem SID
162236664
PubChem CID
12617117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
725781 external link Add to cart Please log in.
Data Source Data ID
PubChem 12617117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1036215  LogD (pH = 7.4) 1.1036215 
Log P 1.1036215  Molar Refractivity 31.8529 cm3
Polarizability 12.23208 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
131 °F expand Show data source
55 °C 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
10-18-20/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Supplemental Hazard Statements
In use may form flammable/explosive vapour-air mixture. expand Show data source
Purity
≥96.0% expand Show data source
Empirical Formula (Hill Notation)
C6H10F2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 725781 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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