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89976-27-2 molecular structure
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methyl 4-iodo-3-nitrobenzoate

ChemBase ID: 288503
Molecular Formular: C8H6INO4
Molecular Mass: 307.04201
Monoisotopic Mass: 306.93415568
SMILES and InChIs

SMILES:
COC(=O)c1cc(c(I)cc1)[N+](=O)[O-]
Canonical SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])I
InChI:
InChI=1S/C8H6INO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3
InChIKey:
SCMBIQRYVKITCY-UHFFFAOYSA-N

Cite this record

CBID:288503 http://www.chembase.cn/molecule-288503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-iodo-3-nitrobenzoate
IUPAC Traditional name
methyl 4-iodo-3-nitrobenzoate
Synonyms
4-Iodo-3-nitrobenzoic acid methyl ester
Methyl 4-iodo-3-nitrobenzoate
Methyl 4-iodo-3-nitrobenzoate
4-碘-3-硝基苯甲酸甲酯
CAS Number
89976-27-2
MDL Number
MFCD08064223
PubChem SID
180674034
PubChem CID
297884

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 297884 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8456514  LogD (pH = 7.4) 2.8456514 
Log P 2.8456514  Molar Refractivity 57.7663 cm3
Polarizability 22.12459 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
101-104°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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