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34667-88-4 molecular structure
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2-fluoro-4-nitrobenzonitrile

ChemBase ID: 180223
Molecular Formular: C7H3FN2O2
Molecular Mass: 166.1093232
Monoisotopic Mass: 166.01785557
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(C#N)cc1)F)[O-]
Canonical SMILES:
N#Cc1ccc(cc1F)[N+](=O)[O-]
InChI:
InChI=1S/C7H3FN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
InChIKey:
UXBIHGQYRYAMFN-UHFFFAOYSA-N

Cite this record

CBID:180223 http://www.chembase.cn/molecule-180223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-nitrobenzonitrile
IUPAC Traditional name
2-fluoro-4-nitrobenzonitrile
Synonyms
2-fluoro-4-nitrobenzonitrile
CAS Number
34667-88-4
MDL Number
MFCD04038715
PubChem SID
164236133
PubChem CID
2759048

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 13.858739 Å3 Polar Surface Area 66.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
Hydrophobicity(logP)
1.461 expand Show data source
Purity
95% expand Show data source
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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