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933702-55-7 molecular structure
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2-chloropyrimidine-5-carbaldehyde

ChemBase ID: 63345
Molecular Formular: C5H3ClN2O
Molecular Mass: 142.54312
Monoisotopic Mass: 141.99339041
SMILES and InChIs

SMILES:
c1(Cl)ncc(C=O)cn1
Canonical SMILES:
O=Cc1cnc(nc1)Cl
InChI:
InChI=1S/C5H3ClN2O/c6-5-7-1-4(3-9)2-8-5/h1-3H
InChIKey:
LJYQVOPFBNMTKJ-UHFFFAOYSA-N

Cite this record

CBID:63345 http://www.chembase.cn/molecule-63345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloropyrimidine-5-carbaldehyde
IUPAC Traditional name
2-chloropyrimidine-5-carbaldehyde
Synonyms
2-Chloropyrimidine-5-carboxyaldehyde
2-CHLOROPYRIMIDINE-5-CARBALDEHYDE
CAS Number
933702-55-7
MDL Number
MFCD10696891
PubChem SID
162029084
PubChem CID
21698350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21698350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.67078817  LogD (pH = 7.4) 0.67078817 
Log P 0.67078817  Molar Refractivity 34.8049 cm3
Polarizability 12.532714 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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