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943-37-3 molecular structure
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ethyl 5-nitrofuran-2-carboxylate

ChemBase ID: 295972
Molecular Formular: C7H7NO5
Molecular Mass: 185.13418
Monoisotopic Mass: 185.03242233
SMILES and InChIs

SMILES:
CCOC(=O)c1ccc(o1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(o1)C(=O)OCC
InChI:
InChI=1S/C7H7NO5/c1-2-12-7(9)5-3-4-6(13-5)8(10)11/h3-4H,2H2,1H3
InChIKey:
JMNXLAQKIHVFIC-UHFFFAOYSA-N

Cite this record

CBID:295972 http://www.chembase.cn/molecule-295972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-nitrofuran-2-carboxylate
IUPAC Traditional name
ethyl 5-nitrofuran-2-carboxylate
Synonyms
5-Nitro-2-furoic acid ethyl ester
Ethyl 5-nitro-2-furoate
5-硝基-2-糠乙酯
CAS Number
943-37-3
EC Number
213-400-7
MDL Number
MFCD00092566
PubChem SID
180681503
PubChem CID
70341

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 70341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4230525  LogD (pH = 7.4) 1.4230525 
Log P 1.4230525  Molar Refractivity 40.7966 cm3
Polarizability 15.5858555 Å3 Polar Surface Area 82.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-101°C expand Show data source
RTECS
LV2012500 expand Show data source
TSCA Listed
expand Show data source
Purity
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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