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50594-78-0 molecular structure
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5-fluoro-2-nitrobenzonitrile

ChemBase ID: 94400
Molecular Formular: C7H3FN2O2
Molecular Mass: 166.1093232
Monoisotopic Mass: 166.01785557
SMILES and InChIs

SMILES:
Fc1cc(c(cc1)[N+](=O)[O-])C#N
Canonical SMILES:
N#Cc1cc(F)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H3FN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H
InChIKey:
VCEQYKYTIDJWTD-UHFFFAOYSA-N

Cite this record

CBID:94400 http://www.chembase.cn/molecule-94400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-nitrobenzonitrile
IUPAC Traditional name
5-fluoro-2-nitrobenzonitrile
Synonyms
5-Fluoro-2-nitrobenzonitrile
5-Fluoro-2-nitrobenzonitrile
2-Cyano-4-fluoronitrobenzene
5-Fluoro-2-nitrobenzonitrile 98%
5-氟-2-硝基苯腈
CAS Number
50594-78-0
MDL Number
MFCD01632196
PubChem SID
162081054
PubChem CID
3756467

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 13.860554 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
101-105°C expand Show data source
84-88°C expand Show data source
Hydrophobicity(logP)
1.161 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
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
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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