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21397-07-9 molecular structure
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2-chloro-1-fluoro-3-nitrobenzene

ChemBase ID: 68658
Molecular Formular: C6H3ClFNO2
Molecular Mass: 175.5449232
Monoisotopic Mass: 174.98363424
SMILES and InChIs

SMILES:
c1(c(c(ccc1)F)Cl)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1Cl)F
InChI:
InChI=1S/C6H3ClFNO2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H
InChIKey:
NJZSQTMICFLABM-UHFFFAOYSA-N

Cite this record

CBID:68658 http://www.chembase.cn/molecule-68658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-fluoro-3-nitrobenzene
IUPAC Traditional name
2-chloro-1-fluoro-3-nitrobenzene
Synonyms
2-Chloro-3-fluoronitrobenzene
1-chloro-2-fluoro-6-nitrobenzene
1-Chloro-2-fluoro-6-nitrobenzene
CAS Number
21397-07-9
MDL Number
MFCD04112549
PubChem SID
162034388
PubChem CID
88883

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6599767  LogD (pH = 7.4) 2.6599767 
Log P 2.6599767  Molar Refractivity 37.3997 cm3
Polarizability 14.0254965 Å3 Polar Surface Area 43.14 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
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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