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105836-29-1 molecular structure
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ethyl 3-bromo-3,3-difluoropropanoate

ChemBase ID: 282259
Molecular Formular: C5H7BrF2O2
Molecular Mass: 217.0086864
Monoisotopic Mass: 215.9597479
SMILES and InChIs

SMILES:
C(CC(=O)OCC)(F)(F)Br
Canonical SMILES:
CCOC(=O)CC(Br)(F)F
InChI:
InChI=1S/C5H7BrF2O2/c1-2-10-4(9)3-5(6,7)8/h2-3H2,1H3
InChIKey:
TUEMOTWJONNCFM-UHFFFAOYSA-N

Cite this record

CBID:282259 http://www.chembase.cn/molecule-282259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-bromo-3,3-difluoropropanoate
IUPAC Traditional name
ethyl 3-bromo-3,3-difluoropropanoate
Synonyms
ethyl 3-bromo-3,3-difluoropropanoate
CAS Number
105836-29-1
MDL Number
MFCD17480534
PubChem SID
180667790
PubChem CID
10900065

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10900065 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.610191  H Acceptors
H Donor LogD (pH = 5.5) 1.7013787 
LogD (pH = 7.4) 1.7013787  Log P 1.7013787 
Molar Refractivity 35.3641 cm3 Polarizability 13.633618 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.479 expand Show data source
Purity
95% expand Show data source
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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