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101346-02-5 molecular structure
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5-(chloromethyl)pyrimidine

ChemBase ID: 63212
Molecular Formular: C5H5ClN2
Molecular Mass: 128.5596
Monoisotopic Mass: 128.01412585
SMILES and InChIs

SMILES:
n1cncc(c1)CCl
Canonical SMILES:
ClCc1cncnc1
InChI:
InChI=1S/C5H5ClN2/c6-1-5-2-7-4-8-3-5/h2-4H,1H2
InChIKey:
JTDIIDXRVCNTDU-UHFFFAOYSA-N

Cite this record

CBID:63212 http://www.chembase.cn/molecule-63212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)pyrimidine
IUPAC Traditional name
5-(chloromethyl)pyrimidine
Synonyms
5-(Chloromethyl)pyrimidine
CAS Number
101346-02-5
MDL Number
MFCD10697061
PubChem SID
162028951
PubChem CID
14720296

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14720296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6369528  LogD (pH = 7.4) 0.63697726 
Log P 0.63697755  Molar Refractivity 32.5892 cm3
Polarizability 12.228002 Å3 Polar Surface Area 25.78 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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