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129946-63-0 molecular structure
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2,5-difluoro-4-hydrazinylbenzonitrile

ChemBase ID: 54628
Molecular Formular: C7H5F2N3
Molecular Mass: 169.1315064
Monoisotopic Mass: 169.04515362
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)F)NN)F)C#N
Canonical SMILES:
NNc1cc(F)c(cc1F)C#N
InChI:
InChI=1S/C7H5F2N3/c8-5-2-7(12-11)6(9)1-4(5)3-10/h1-2,12H,11H2
InChIKey:
PCCAOKUPWXCHHG-UHFFFAOYSA-N

Cite this record

CBID:54628 http://www.chembase.cn/molecule-54628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-difluoro-4-hydrazinylbenzonitrile
IUPAC Traditional name
2,5-difluoro-4-hydrazinylbenzonitrile
Synonyms
2,5-Difluoro-4-hydrazinylbenzonitrile
4-Cyano-2,5-difluorophenylhydrazine
2,5-Difluoro-4-hydrazinobenzonitrile 95+%
CAS Number
129946-63-0
MDL Number
MFCD04972812
PubChem SID
162059391
PubChem CID
10920925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10920925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.8071785  H Acceptors
H Donor LogD (pH = 5.5) 1.4473014 
LogD (pH = 7.4) 1.5050764  Log P 1.5063885 
Molar Refractivity 41.9191 cm3 Polarizability 14.217777 Å3
Polar Surface Area 61.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159 - 161 °C expand Show data source
159-161°C expand Show data source
Storage Warning
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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