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102236-22-6 molecular structure
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1-chloro-2-ethoxy-4-nitrobenzene

ChemBase ID: 292113
Molecular Formular: C8H8ClNO3
Molecular Mass: 201.60702
Monoisotopic Mass: 201.0192708
SMILES and InChIs

SMILES:
O=[N+](c1ccc(Cl)c(OCC)c1)[O-]
Canonical SMILES:
CCOc1cc(ccc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C8H8ClNO3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3
InChIKey:
QYTNTDMOSPPSMY-UHFFFAOYSA-N

Cite this record

CBID:292113 http://www.chembase.cn/molecule-292113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-ethoxy-4-nitrobenzene
IUPAC Traditional name
1-chloro-2-ethoxy-4-nitrobenzene
Synonyms
1-Chloro-2-ethoxy-4-nitrobenzene
CAS Number
102236-22-6
MDL Number
MFCD21333109
PubChem SID
180677644
PubChem CID
69438761

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD239771 Please log in.
Data Source Data ID
PubChem 69438761 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7164114  LogD (pH = 7.4) 2.7164114 
Log P 2.7164114  Molar Refractivity 48.3951 cm3
Polarizability 18.538296 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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