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MFCD03425737 molecular structure
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methyl 3-(4-formyl-2-nitrophenoxy)benzoate

ChemBase ID: 40847
Molecular Formular: C15H11NO6
Molecular Mass: 301.25094
Monoisotopic Mass: 301.05863708
SMILES and InChIs

SMILES:
c1c(ccc(c1[N+](=O)[O-])Oc1cc(ccc1)C(=O)OC)C=O
Canonical SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)C(=O)OC
InChI:
InChI=1S/C15H11NO6/c1-21-15(18)11-3-2-4-12(8-11)22-14-6-5-10(9-17)7-13(14)16(19)20/h2-9H,1H3
InChIKey:
DRKPDPYIKLBLRR-UHFFFAOYSA-N

Cite this record

CBID:40847 http://www.chembase.cn/molecule-40847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-formyl-2-nitrophenoxy)benzoate
IUPAC Traditional name
methyl 3-(4-formyl-2-nitrophenoxy)benzoate
Synonyms
methyl 3-(4-formyl-2-nitrophenoxy)benzenecarboxylate
Methyl 3-(4-formyl-2-nitrophenoxy)-benzenecarboxylate
MDL Number
MFCD03425737
PubChem SID
162045610
PubChem CID
2763676

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763676 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1294966  LogD (pH = 7.4) 3.1294966 
Log P 3.1294966  Molar Refractivity 78.2328 cm3
Polarizability 28.91353 Å3 Polar Surface Area 98.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112 - 113 °C expand Show data source
112-113°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
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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