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111196-81-7 molecular structure
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2-chloro-5-ethylpyrimidine

ChemBase ID: 13748
Molecular Formular: C6H7ClN2
Molecular Mass: 142.58618
Monoisotopic Mass: 142.02977591
SMILES and InChIs

SMILES:
c1(cnc(nc1)Cl)CC
Canonical SMILES:
CCc1cnc(nc1)Cl
InChI:
InChI=1S/C6H7ClN2/c1-2-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3
InChIKey:
BGLLZQRUXJGTAD-UHFFFAOYSA-N

Cite this record

CBID:13748 http://www.chembase.cn/molecule-13748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-ethylpyrimidine
IUPAC Traditional name
2-chloro-5-ethylpyrimidine
Synonyms
2-Chloro-5-ethylpyrimidine
2-Chloro-5-ethylpyrimidine
2-Chloro-5-ethyl-1,3-diazine
2-氯-5-乙基嘧啶
CAS Number
111196-81-7
MDL Number
MFCD00799503
PubChem SID
24869321
160977055
PubChem CID
3572763

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9162757  LogD (pH = 7.4) 1.9162759 
Log P 1.9162759  Molar Refractivity 37.8631 cm3
Polarizability 14.155273 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
223 °C(lit.) expand Show data source
223°C expand Show data source
223°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.174 expand Show data source
1.174 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.521 expand Show data source
1.5210 expand Show data source
n20/D 1.521(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
IRRITANT, AVOID SKIN CONTACT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H7ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 457485 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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