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68119-31-3 molecular structure
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2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile

ChemBase ID: 804371
Molecular Formular: C9H5F2NO2
Molecular Mass: 197.1383064
Monoisotopic Mass: 197.02883485
SMILES and InChIs

SMILES:
C(C#N)c1cc2c(OC(O2)(F)F)cc1
Canonical SMILES:
N#CCc1ccc2c(c1)OC(O2)(F)F
InChI:
InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
InChIKey:
OGDSGFSPCQGELG-UHFFFAOYSA-N

Cite this record

CBID:804371 http://www.chembase.cn/molecule-804371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile
IUPAC Traditional name
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile
Synonyms
(2,2-DIFLUORO-BENZO[1,3]DIOXOL-5-YL)-ACETONITRILE
CAS Number
68119-31-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21314 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21314 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.537401  H Acceptors
H Donor LogD (pH = 5.5) 2.6849208 
LogD (pH = 7.4) 2.6849205  Log P 2.6849208 
Molar Refractivity 40.1817 cm3 Polarizability 15.980198 Å3
Polar Surface Area 42.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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