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104356-27-6 molecular structure
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ethyl 4-hydroxy-2-nitrobenzoate

ChemBase ID: 294484
Molecular Formular: C9H9NO5
Molecular Mass: 211.17146
Monoisotopic Mass: 211.04807239
SMILES and InChIs

SMILES:
O=C(OCC)c1ccc(O)cc1[N+](=O)[O-]
Canonical SMILES:
CCOC(=O)c1ccc(cc1[N+](=O)[O-])O
InChI:
InChI=1S/C9H9NO5/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,11H,2H2,1H3
InChIKey:
GHUFFYRUAHAHQQ-UHFFFAOYSA-N

Cite this record

CBID:294484 http://www.chembase.cn/molecule-294484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-hydroxy-2-nitrobenzoate
IUPAC Traditional name
ethyl 4-hydroxy-2-nitrobenzoate
Synonyms
Ethyl 4-hydroxy-2-nitrobenzoate
CAS Number
104356-27-6
PubChem SID
180680015
PubChem CID
825962

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD97649 Please log in.
Data Source Data ID
PubChem 825962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1449013  H Acceptors
H Donor LogD (pH = 5.5) 1.9603053 
LogD (pH = 7.4) 1.5294788  Log P 1.9699496 
Molar Refractivity 51.1333 cm3 Polarizability 19.198702 Å3
Polar Surface Area 89.67 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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