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618-98-4 molecular structure
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ethyl 3-nitrobenzoate

ChemBase ID: 52436
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)[N+](=O)[O-])OCC
Canonical SMILES:
CCOC(=O)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChIKey:
MKBIJCPQTPFQKQ-UHFFFAOYSA-N

Cite this record

CBID:52436 http://www.chembase.cn/molecule-52436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-nitrobenzoate
IUPAC Traditional name
ethyl-M-nitrobenzoate
Synonyms
Ethyl 3-nitrobenzoate
ETHYL m-NITROBENZOATE
3-Nitrobenzoic acid ethyl ester
Ethyl 3-nitrobenzoate
3-硝基苯甲酸乙酯
CAS Number
618-98-4
EC Number
210-574-6
MDL Number
MFCD00014702
Beilstein Number
1912880
Merck Index
143832
PubChem SID
162057199
PubChem CID
69261

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.273515  LogD (pH = 7.4) 2.273515 
Log P 2.273515  Molar Refractivity 49.1524 cm3
Polarizability 18.5237 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
40-43°C expand Show data source
41-42°C expand Show data source
Boiling Point
297-298°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202861 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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