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77770-09-3 molecular structure
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5-iodo-2-methoxyaniline

ChemBase ID: 296056
Molecular Formular: C7H8INO
Molecular Mass: 249.04899
Monoisotopic Mass: 248.96506188
SMILES and InChIs

SMILES:
COc1ccc(cc1N)I
Canonical SMILES:
COc1ccc(cc1N)I
InChI:
InChI=1S/C7H8INO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
InChIKey:
KCAGMESWEMVFON-UHFFFAOYSA-N

Cite this record

CBID:296056 http://www.chembase.cn/molecule-296056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-2-methoxyaniline
IUPAC Traditional name
5-iodo-2-methoxyaniline
Synonyms
2-Amino-4-iodoanisole
5-Iodo-o-anisidine
5-Iodo-2-methoxyaniline
5-碘-2-甲氧基苯胺
CAS Number
77770-09-3
MDL Number
MFCD03095407
PubChem SID
180681587
PubChem CID
12905382

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 12905382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9103099  LogD (pH = 7.4) 1.9155262 
Log P 1.915593  Molar Refractivity 50.5841 cm3
Polarizability 19.187464 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-87°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
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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