Home > Compound List > Compound details
5018-38-2 molecular structure
click picture or here to close

4,6-dichloro-5-methoxypyrimidine

ChemBase ID: 63750
Molecular Formular: C5H4Cl2N2O
Molecular Mass: 179.00406
Monoisotopic Mass: 177.97006812
SMILES and InChIs

SMILES:
c1(c(ncnc1Cl)Cl)OC
Canonical SMILES:
COc1c(Cl)ncnc1Cl
InChI:
InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
InChIKey:
IJQIGKLDBGKSNT-UHFFFAOYSA-N

Cite this record

CBID:63750 http://www.chembase.cn/molecule-63750.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-5-methoxypyrimidine
IUPAC Traditional name
4,6-dichloro-5-methoxypyrimidine
Synonyms
4,6-Dichloro-5-methoxypyrimidine
4,6-Dichloro-5-methoxypyrimidine
4,6-二氯-5-甲氧基嘧啶
CAS Number
5018-38-2
EC Number
225-699-1
MDL Number
MFCD00087680
PubChem SID
162029489
PubChem CID
78720

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5405078  LogD (pH = 7.4) 1.5405079 
Log P 1.5405079  Molar Refractivity 40.9177 cm3
Polarizability 15.144127 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
54 - 58°C expand Show data source
54-58 °C expand Show data source
Hydrophobicity(logP)
1.222 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H4Cl2N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706485 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle