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13223-25-1 molecular structure
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2-chloro-4,6-dimethoxypyrimidine

ChemBase ID: 68111
Molecular Formular: C6H7ClN2O2
Molecular Mass: 174.58498
Monoisotopic Mass: 174.01960515
SMILES and InChIs

SMILES:
c1(nc(cc(n1)OC)OC)Cl
Canonical SMILES:
COc1cc(OC)nc(n1)Cl
InChI:
InChI=1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3
InChIKey:
PBEKEFWBLFBSGQ-UHFFFAOYSA-N

Cite this record

CBID:68111 http://www.chembase.cn/molecule-68111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-4,6-dimethoxypyrimidine
IUPAC Traditional name
2-chloro-4,6-dimethoxypyrimidine
Synonyms
2-Chloro-4,6-dimethoxypyrimidine
2-Chloro-4,6-dimethoxypyrimidine
2-氯-4,6-二甲氧基嘧啶
CAS Number
13223-25-1
MDL Number
MFCD00274530
Beilstein Number
880035
PubChem SID
24882118
162033843
PubChem CID
5152323

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8318571  LogD (pH = 7.4) 1.8318583 
Log P 1.8318583  Molar Refractivity 41.7743 cm3
Polarizability 15.700514 Å3 Polar Surface Area 44.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-105 °C expand Show data source
Hydrophobicity(logP)
1.551 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7ClN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 61336 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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