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MFCD00048028 molecular structure
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1-chloro-4-iodo-2,5-dimethoxybenzene

ChemBase ID: 74027
Molecular Formular: C8H8ClIO2
Molecular Mass: 298.50539
Monoisotopic Mass: 297.92575518
SMILES and InChIs

SMILES:
Clc1c(cc(c(c1)OC)I)OC
Canonical SMILES:
COc1cc(I)c(cc1Cl)OC
InChI:
InChI=1S/C8H8ClIO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,1-2H3
InChIKey:
PABWCPGHJWYJSC-UHFFFAOYSA-N

Cite this record

CBID:74027 http://www.chembase.cn/molecule-74027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-iodo-2,5-dimethoxybenzene
IUPAC Traditional name
1-chloro-4-iodo-2,5-dimethoxybenzene
Synonyms
1-Chloro-2,5-dimethoxy-4-iodobenzene
MDL Number
MFCD00048028
PubChem SID
162038946
PubChem CID
639171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0403 external link Add to cart Please log in.
Data Source Data ID
PubChem 639171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1908925  LogD (pH = 7.4) 3.1908925 
Log P 3.1908925  Molar Refractivity 57.1517 cm3
Polarizability 22.591291 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
115-116°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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