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218632-01-0 molecular structure
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3-fluoro-4-nitrobenzonitrile

ChemBase ID: 13685
Molecular Formular: C7H3FN2O2
Molecular Mass: 166.1093232
Monoisotopic Mass: 166.01785557
SMILES and InChIs

SMILES:
C(#N)c1cc(c(cc1)[N+](=O)[O-])F
Canonical SMILES:
N#Cc1ccc(c(c1)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H3FN2O2/c8-6-3-5(4-9)1-2-7(6)10(11)12/h1-3H
InChIKey:
OZXCOGPRBUSXLE-UHFFFAOYSA-N

Cite this record

CBID:13685 http://www.chembase.cn/molecule-13685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-nitrobenzonitrile
IUPAC Traditional name
3-fluoro-4-nitrobenzonitrile
Synonyms
3-Fluoro-4-nitrobenzonitrile
CAS Number
218632-01-0
MDL Number
MFCD04973417
PubChem SID
160976992
PubChem CID
2783399

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9120281  LogD (pH = 7.4) 1.9120281 
Log P 1.9120281  Molar Refractivity 38.3165 cm3
Polarizability 13.858288 Å3 Polar Surface Area 66.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
72-73°C expand Show data source
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
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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