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80517-21-1 molecular structure
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4-fluoro-2-nitrobenzonitrile

ChemBase ID: 70191
Molecular Formular: C7H3FN2O2
Molecular Mass: 166.1093232
Monoisotopic Mass: 166.01785557
SMILES and InChIs

SMILES:
C(#N)c1c(cc(cc1)F)[N+](=O)[O-]
Canonical SMILES:
N#Cc1ccc(cc1[N+](=O)[O-])F
InChI:
InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
InChIKey:
MNEAKKQYFSYZEU-UHFFFAOYSA-N

Cite this record

CBID:70191 http://www.chembase.cn/molecule-70191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-2-nitrobenzonitrile
IUPAC Traditional name
4-fluoro-2-nitrobenzonitrile
Synonyms
4-Fluoro-2-nitrobenzonitrile
2-Cyano-5-fluoronitrobenzene
4-Fluoro-2-nitrobenzonitrile
4-氟-2-硝基苯腈
CAS Number
80517-21-1
MDL Number
MFCD00277447
PubChem SID
162035914
PubChem CID
2774652

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 13.860618 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
69-71°C expand Show data source
69-73°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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