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22225-77-0 molecular structure
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1-(difluoromethoxy)-2-nitrobenzene

ChemBase ID: 9633
Molecular Formular: C7H5F2NO3
Molecular Mass: 189.1163064
Monoisotopic Mass: 189.02374947
SMILES and InChIs

SMILES:
c1cccc(c1[N+](=O)[O-])OC(F)F
Canonical SMILES:
FC(Oc1ccccc1[N+](=O)[O-])F
InChI:
InChI=1S/C7H5F2NO3/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H
InChIKey:
VICWTNGFGCVEHT-UHFFFAOYSA-N

Cite this record

CBID:9633 http://www.chembase.cn/molecule-9633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(difluoromethoxy)-2-nitrobenzene
IUPAC Traditional name
1-(difluoromethoxy)-2-nitrobenzene
Synonyms
2-(Difluoromethoxy)nitrobenzene
1-(Difluoromethoxy)-2-nitrobenzene
alpha,alpha-Difluoro-2-nitroanisole
2-(Difluoromethoxy)nitrobenzene 97%
1-(difluoromethoxy)-2-nitrobenzene
CAS Number
22225-77-0
MDL Number
MFCD00221470
PubChem SID
160972940
PubChem CID
2737011

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.682317  LogD (pH = 7.4) 2.682317 
Log P 2.682317  Molar Refractivity 39.8548 cm3
Polarizability 14.487713 Å3 Polar Surface Area 55.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73-75°C/0.3mm expand Show data source
Hydrophobicity(logP)
2.27 expand Show data source
Storage Warning
Harmful/Irritant/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT 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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