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155191-68-7 molecular structure
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2-chloro-5-(tributylstannyl)pyrimidine

ChemBase ID: 64154
Molecular Formular: C16H29ClN2Sn
Molecular Mass: 403.56886
Monoisotopic Mass: 404.10412062
SMILES and InChIs

SMILES:
c1(ncc([Sn](CCCC)(CCCC)CCCC)cn1)Cl
Canonical SMILES:
CCCC[Sn](c1cnc(nc1)Cl)(CCCC)CCCC
InChI:
InChI=1S/C4H2ClN2.3C4H9.Sn/c5-4-6-2-1-3-7-4;3*1-3-4-2;/h2-3H;3*1,3-4H2,2H3;
InChIKey:
JEHJKYNDOIGAEA-UHFFFAOYSA-N

Cite this record

CBID:64154 http://www.chembase.cn/molecule-64154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(tributylstannyl)pyrimidine
IUPAC Traditional name
2-chloro-5-(tributylstannyl)pyrimidine
Synonyms
2-Chloro-5-(tributylstannyl)pyrimidine
2-Chloro-5-(tributylstannyl)pyrimidine
2-氯-5-(三丁基锡基)嘧啶
CAS Number
155191-68-7
MDL Number
MFCD07787378
PubChem SID
162029893
PubChem CID
2763270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8680997  LogD (pH = 7.4) 3.8681 
Log P 3.8681  Molar Refractivity 86.0529 cm3
Polarizability 38.028618 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.222 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.522 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2788 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
21-25-36/38-48/23/25-50/53 expand Show data source
Safety Statements
35-36/37/39-45-60-61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H312-H315-H319-H372-H410 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P305 + P351 + P338-P314-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2788 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C16H29ClN2Sn expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706868 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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