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379-95-3 molecular structure
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1,3-dimethyl 2,2-difluoropropanedioate

ChemBase ID: 16256
Molecular Formular: C5H6F2O4
Molecular Mass: 168.0955464
Monoisotopic Mass: 168.02341511
SMILES and InChIs

SMILES:
O=C(C(C(=O)OC)(F)F)OC
Canonical SMILES:
COC(=O)C(C(=O)OC)(F)F
InChI:
InChI=1S/C5H6F2O4/c1-10-3(8)5(6,7)4(9)11-2/h1-2H3
InChIKey:
NHTZDSRSPCFQCJ-UHFFFAOYSA-N

Cite this record

CBID:16256 http://www.chembase.cn/molecule-16256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl 2,2-difluoropropanedioate
IUPAC Traditional name
1,3-dimethyl 2,2-difluoropropanedioate
Synonyms
Dimethyl difluoromalonate
CAS Number
379-95-3
MDL Number
MFCD00516931
PubChem SID
160979563
PubChem CID
73945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018210 external link Add to cart Please log in.
Data Source Data ID
PubChem 73945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.72867924  LogD (pH = 7.4) 0.72867924 
Log P 0.72867924  Molar Refractivity 28.6448 cm3
Polarizability 11.513594 Å3 Polar Surface Area 52.6 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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