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261173-06-2 molecular structure
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3-iodo-4-methoxyaniline hydrochloride

ChemBase ID: 89804
Molecular Formular: C7H9ClINO
Molecular Mass: 285.50993
Monoisotopic Mass: 284.94173959
SMILES and InChIs

SMILES:
Nc1cc(c(cc1)OC)I.Cl
Canonical SMILES:
COc1ccc(cc1I)N.Cl
InChI:
InChI=1S/C7H8INO.ClH/c1-10-7-3-2-5(9)4-6(7)8;/h2-4H,9H2,1H3;1H
InChIKey:
SLPNYLFTKXGWMH-UHFFFAOYSA-N

Cite this record

CBID:89804 http://www.chembase.cn/molecule-89804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-iodo-4-methoxyaniline hydrochloride
IUPAC Traditional name
3-iodo-4-methoxyaniline hydrochloride
Synonyms
3-Iodo-4-methoxyaniline HCl
3-Iodo-4-methoxyaniline hydrochloride
CAS Number
261173-06-2
MDL Number
MFCD07780727
PubChem SID
162076660
PubChem CID
24721225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24721225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8873143  LogD (pH = 7.4) 1.9152253 
Log P 1.915593  Molar Refractivity 50.5841 cm3
Polarizability 19.196215 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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