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MFCD02260804 molecular structure
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3-(2,4-difluorophenyl)-3-oxopropanenitrile

ChemBase ID: 100491
Molecular Formular: C9H5F2NO
Molecular Mass: 181.1389064
Monoisotopic Mass: 181.03392023
SMILES and InChIs

SMILES:
N#CCC(=O)c1c(cc(cc1)F)F
Canonical SMILES:
N#CCC(=O)c1ccc(cc1F)F
InChI:
InChI=1S/C9H5F2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
InChIKey:
IHOQJCDNMJJLME-UHFFFAOYSA-N

Cite this record

CBID:100491 http://www.chembase.cn/molecule-100491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,4-difluorophenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(2,4-difluorophenyl)-3-oxopropanenitrile
Synonyms
2,4-Difluorobenzoylacetonitrile
MDL Number
MFCD02260804
PubChem SID
162086316
PubChem CID
12540174

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC9043 external link Add to cart Please log in.
Data Source Data ID
PubChem 12540174 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.000685  H Acceptors
H Donor LogD (pH = 5.5) 1.7664744 
LogD (pH = 7.4) 1.7664636  Log P 1.7664745 
Molar Refractivity 42.217 cm3 Polarizability 15.249579 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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