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165534-79-2 molecular structure
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1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate

ChemBase ID: 8511
Molecular Formular: C10H9IO4
Molecular Mass: 320.08053
Monoisotopic Mass: 319.95455677
SMILES and InChIs

SMILES:
c1(c(cc(C(=O)OC)cc1)I)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(c(c1)I)C(=O)OC
InChI:
InChI=1S/C10H9IO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
InChIKey:
GJVIVAYVYHUGOO-UHFFFAOYSA-N

Cite this record

CBID:8511 http://www.chembase.cn/molecule-8511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate
IUPAC Traditional name
1,4-dimethyl 2-iodobenzene-1,4-dicarboxylate
Synonyms
Dimethyl iodoterephthalate
CAS Number
165534-79-2
MDL Number
MFCD00060640
PubChem SID
160971818
PubChem CID
637114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
004194 external link Add to cart Please log in.
Data Source Data ID
PubChem 637114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9091442  LogD (pH = 7.4) 2.9091442 
Log P 2.9091442  Molar Refractivity 63.4711 cm3
Polarizability 24.53306 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-82°C 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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