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330792-86-4 molecular structure
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2-(4-iodophenoxy)pyrimidine

ChemBase ID: 42121
Molecular Formular: C10H7IN2O
Molecular Mass: 298.07985
Monoisotopic Mass: 297.96031085
SMILES and InChIs

SMILES:
c1(ncccn1)Oc1ccc(I)cc1
Canonical SMILES:
Ic1ccc(cc1)Oc1ncccn1
InChI:
InChI=1S/C10H7IN2O/c11-8-2-4-9(5-3-8)14-10-12-6-1-7-13-10/h1-7H
InChIKey:
ACTXYGJBAXDKAS-UHFFFAOYSA-N

Cite this record

CBID:42121 http://www.chembase.cn/molecule-42121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-iodophenoxy)pyrimidine
IUPAC Traditional name
2-(4-iodophenoxy)pyrimidine
Synonyms
2-(4-Iodophenoxy)pyrimidine
CAS Number
330792-86-4
MDL Number
MFCD01443687
PubChem SID
162046884
PubChem CID
1484617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1484617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1577518  LogD (pH = 7.4) 3.1577532 
Log P 3.1577532  Molar Refractivity 62.2716 cm3
Polarizability 24.027641 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87 - 90 °C expand Show data source
87-90°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
>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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