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MFCD08443940 molecular structure
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2,4-difluorophenyl propanoate

ChemBase ID: 40536
Molecular Formular: C9H8F2O2
Molecular Mass: 186.1554264
Monoisotopic Mass: 186.04923594
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)F)OC(=O)CC
Canonical SMILES:
CCC(=O)Oc1ccc(cc1F)F
InChI:
InChI=1S/C9H8F2O2/c1-2-9(12)13-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3
InChIKey:
XDQYVCHPHFEEKY-UHFFFAOYSA-N

Cite this record

CBID:40536 http://www.chembase.cn/molecule-40536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluorophenyl propanoate
IUPAC Traditional name
2,4-difluorophenyl propanoate
Synonyms
2,4-Difluorophenyl propanoate
2,4-Difluorophenyl propionate
MDL Number
MFCD08443940
PubChem SID
162045299
PubChem CID
18525986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5664465  LogD (pH = 7.4) 2.5664465 
Log P 2.5664465  Molar Refractivity 42.2501 cm3
Polarizability 16.08791 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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