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2327-45-9 molecular structure
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methyl 5-methoxy-2-nitrobenzoate

ChemBase ID: 91630
Molecular Formular: C9H9NO5
Molecular Mass: 211.17146
Monoisotopic Mass: 211.04807239
SMILES and InChIs

SMILES:
O=C(c1c(ccc(c1)OC)[N+](=O)[O-])OC
Canonical SMILES:
COc1ccc(c(c1)C(=O)OC)[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO5/c1-14-6-3-4-8(10(12)13)7(5-6)9(11)15-2/h3-5H,1-2H3
InChIKey:
UAPJKEJWOPOJJY-UHFFFAOYSA-N

Cite this record

CBID:91630 http://www.chembase.cn/molecule-91630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-methoxy-2-nitrobenzoate
IUPAC Traditional name
methyl 5-methoxy-2-nitrobenzoate
Synonyms
Methyl 5-methoxy-2-nitrobenzoate 98%
CAS Number
2327-45-9
MDL Number
MFCD00662902
PubChem SID
162078329
PubChem CID
12719167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 12719167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7590357  LogD (pH = 7.4) 1.7590357 
Log P 1.7590357  Molar Refractivity 51.8712 cm3
Polarizability 19.264702 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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