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153898-63-6 molecular structure
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2-iodo-5-methoxyaniline

ChemBase ID: 65095
Molecular Formular: C7H8INO
Molecular Mass: 249.04899
Monoisotopic Mass: 248.96506188
SMILES and InChIs

SMILES:
c1c(c(cc(c1)OC)N)I
Canonical SMILES:
COc1ccc(c(c1)N)I
InChI:
InChI=1S/C7H8INO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey:
CYDBBGSUZRDOPE-UHFFFAOYSA-N

Cite this record

CBID:65095 http://www.chembase.cn/molecule-65095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-iodo-5-methoxyaniline
IUPAC Traditional name
2-iodo-5-methoxyaniline
Synonyms
2-Iodo-5-methoxyaniline
CAS Number
153898-63-6
MDL Number
MFCD08458361
PubChem SID
162030834
PubChem CID
11139508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11139508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9146734  LogD (pH = 7.4) 1.9155815 
Log P 1.915593  Molar Refractivity 50.5841 cm3
Polarizability 19.193073 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)
Hydrophobicity(logP)
2.339 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
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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