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30650-90-9 molecular structure
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ethyl 3-methyl-4-nitrobenzoate

ChemBase ID: 67382
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)[N+](=O)[O-])C)OCC
Canonical SMILES:
CCOC(=O)c1ccc(c(c1)C)[N+](=O)[O-]
InChI:
InChI=1S/C10H11NO4/c1-3-15-10(12)8-4-5-9(11(13)14)7(2)6-8/h4-6H,3H2,1-2H3
InChIKey:
OAXJZQMFWBIRKF-UHFFFAOYSA-N

Cite this record

CBID:67382 http://www.chembase.cn/molecule-67382.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methyl-4-nitrobenzoate
IUPAC Traditional name
ethyl 3-methyl-4-nitrobenzoate
Synonyms
Ethyl 3-methyl-4-nitrobenzoate
3-Methyl-4-nitrobenzoic acid ethyl ester
Ethyl 4-nitro-m-toluate
Ethyl 3-methyl-4-nitrobenzoate
3-甲基-4-硝基苯甲酸乙酯
CAS Number
30650-90-9
MDL Number
MFCD00115804
PubChem SID
162033117
PubChem CID
2796918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2796918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7869363  LogD (pH = 7.4) 2.7869363 
Log P 2.7869363  Molar Refractivity 54.1936 cm3
Polarizability 20.278246 Å3 Polar Surface Area 69.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-55°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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