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63603-09-8 molecular structure
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methyl 4-chloro-3-methoxy-5-nitrobenzoate

ChemBase ID: 51357
Molecular Formular: C9H8ClNO5
Molecular Mass: 245.61652
Monoisotopic Mass: 245.00910004
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(c(cc(c1)C(=O)OC)OC)Cl
Canonical SMILES:
COC(=O)c1cc(OC)c(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
InChIKey:
QNYHMMOXMRPWTK-UHFFFAOYSA-N

Cite this record

CBID:51357 http://www.chembase.cn/molecule-51357.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chloro-3-methoxy-5-nitrobenzoate
IUPAC Traditional name
methyl 4-chloro-3-methoxy-5-nitrobenzoate
Synonyms
2-Chloro-5-(methoxycarbonyl)-3-nitroanisole
Methyl 4-chloro-3-methoxy-5-nitrobenzoate 95+%
Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate
CAS Number
63603-09-8
MDL Number
MFCD16140357
PubChem SID
162056120
PubChem CID
49757533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49757533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3630803  LogD (pH = 7.4) 2.3630803 
Log P 2.3630803  Molar Refractivity 56.676 cm3
Polarizability 21.282576 Å3 Polar Surface Area 81.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105 °C expand Show data source
103-105°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
>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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