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16019-33-3 molecular structure
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2-(4,6-dichloropyrimidin-5-yl)acetaldehyde

ChemBase ID: 53731
Molecular Formular: C6H4Cl2N2O
Molecular Mass: 191.01476
Monoisotopic Mass: 189.97006812
SMILES and InChIs

SMILES:
c1(c(ncnc1Cl)Cl)CC=O
Canonical SMILES:
O=CCc1c(Cl)ncnc1Cl
InChI:
InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
InChIKey:
QEBITPOSBYZLCY-UHFFFAOYSA-N

Cite this record

CBID:53731 http://www.chembase.cn/molecule-53731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,6-dichloropyrimidin-5-yl)acetaldehyde
IUPAC Traditional name
2-(4,6-dichloropyrimidin-5-yl)acetaldehyde
Synonyms
2-(4,6-Dichloropyrimidin-5-yl)acetaldehyde
CAS Number
16019-33-3
MDL Number
MFCD09991563
PubChem SID
162058494
PubChem CID
13989292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13989292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.063155  H Acceptors
H Donor LogD (pH = 5.5) 1.1772993 
LogD (pH = 7.4) 1.1763695  Log P 1.1773112 
Molar Refractivity 44.8367 cm3 Polarizability 16.33508 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90 - 92 °C expand Show data source
90-92°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
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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