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1000339-52-5 molecular structure
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3-fluoro-2-nitrobenzonitrile

ChemBase ID: 69222
Molecular Formular: C7H3FN2O2
Molecular Mass: 166.1093232
Monoisotopic Mass: 166.01785557
SMILES and InChIs

SMILES:
C(#N)c1c(c(ccc1)F)[N+](=O)[O-]
Canonical SMILES:
N#Cc1cccc(c1[N+](=O)[O-])F
InChI:
InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H
InChIKey:
QKPJBJJXAQKHSR-UHFFFAOYSA-N

Cite this record

CBID:69222 http://www.chembase.cn/molecule-69222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-2-nitrobenzonitrile
IUPAC Traditional name
3-fluoro-2-nitrobenzonitrile
Synonyms
2-Cyano-6-fluoronitrobenzene
3-Fluoro-2-nitrobenzonitrile
CAS Number
1000339-52-5
MDL Number
MFCD09864664
PubChem SID
162034950
PubChem CID
26985266

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 13.86187 Å3 Polar Surface Area 66.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Toxic 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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