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22483-40-5 molecular structure
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1-(2-methoxyethoxy)-4-nitrobenzene

ChemBase ID: 294494
Molecular Formular: C9H11NO4
Molecular Mass: 197.18794
Monoisotopic Mass: 197.06880784
SMILES and InChIs

SMILES:
O=[N+](c1ccc(OCCOC)cc1)[O-]
Canonical SMILES:
COCCOc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H11NO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3
InChIKey:
AMSIAIRQIAPAPM-UHFFFAOYSA-N

Cite this record

CBID:294494 http://www.chembase.cn/molecule-294494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyethoxy)-4-nitrobenzene
IUPAC Traditional name
1-(2-methoxyethoxy)-4-nitrobenzene
Synonyms
1-(2-Methoxyethoxy)-4-nitrobenzene
CAS Number
22483-40-5
MDL Number
MFCD00463497
PubChem SID
180680025
PubChem CID
547809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 547809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7085832  LogD (pH = 7.4) 1.7085832 
Log P 1.7085832  Molar Refractivity 49.8852 cm3
Polarizability 19.141247 Å3 Polar Surface Area 61.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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