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91-43-0 molecular structure
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1-chloro-2,5-diethoxy-4-nitrobenzene

ChemBase ID: 80097
Molecular Formular: C10H12ClNO4
Molecular Mass: 245.65958
Monoisotopic Mass: 245.04548555
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(c(cc1OCC)Cl)OCC)[O-]
Canonical SMILES:
CCOc1cc([N+](=O)[O-])c(cc1Cl)OCC
InChI:
InChI=1S/C10H12ClNO4/c1-3-15-9-6-8(12(13)14)10(16-4-2)5-7(9)11/h5-6H,3-4H2,1-2H3
InChIKey:
HWLDAZMGMQYWGW-UHFFFAOYSA-N

Cite this record

CBID:80097 http://www.chembase.cn/molecule-80097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2,5-diethoxy-4-nitrobenzene
IUPAC Traditional name
1-chloro-2,5-diethoxy-4-nitrobenzene
Synonyms
1-chloro-2,5-diethoxy-4-nitrobenzene
CAS Number
91-43-0
MDL Number
MFCD00024578
PubChem SID
162067217
PubChem CID
66675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR22598 external link Add to cart Please log in.
Data Source Data ID
PubChem 66675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.915548  LogD (pH = 7.4) 2.915548 
Log P 2.915548  Molar Refractivity 60.6111 cm3
Polarizability 22.920856 Å3 Polar Surface Area 64.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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