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110482-96-7 molecular structure
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ethyl 2,2-difluoropent-4-enoate

ChemBase ID: 290061
Molecular Formular: C7H10F2O2
Molecular Mass: 164.1499064
Monoisotopic Mass: 164.064886
SMILES and InChIs

SMILES:
C=CCC(F)(F)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(CC=C)(F)F
InChI:
InChI=1S/C7H10F2O2/c1-3-5-7(8,9)6(10)11-4-2/h3H,1,4-5H2,2H3
InChIKey:
YWORETBGSIWDRB-UHFFFAOYSA-N

Cite this record

CBID:290061 http://www.chembase.cn/molecule-290061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,2-difluoropent-4-enoate
IUPAC Traditional name
ethyl 2,2-difluoropent-4-enoate
Synonyms
Ethyl 2,2-difluoropent-4-enoate
CAS Number
110482-96-7
PubChem SID
180675592
PubChem CID
14049931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227419 Please log in.
Data Source Data ID
PubChem 14049931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.948441  LogD (pH = 7.4) 1.948441 
Log P 1.948441  Molar Refractivity 36.4176 cm3
Polarizability 13.766818 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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