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17119-73-2 molecular structure
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4,6-dichloro-2-(methylsulfanyl)pyrimidine

ChemBase ID: 67487
Molecular Formular: C5H4Cl2N2S
Molecular Mass: 195.06966
Monoisotopic Mass: 193.9472245
SMILES and InChIs

SMILES:
c1(nc(cc(n1)Cl)Cl)SC
Canonical SMILES:
CSc1nc(Cl)cc(n1)Cl
InChI:
InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
InChIKey:
FCMLONIWOAGZJX-UHFFFAOYSA-N

Cite this record

CBID:67487 http://www.chembase.cn/molecule-67487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-2-(methylsulfanyl)pyrimidine
IUPAC Traditional name
4,6-dichloro-2-(methylsulfanyl)pyrimidine
Synonyms
2-Methylthio-4,6-dichloropyrimidine
4,6-Dichloro-2-(methylmercapto)pyrimidine
4,6-Dichloro-2-(methylsulfanyl)pyrimidine
NSC 44560
4,6-Dichloro-2-(methylthio)pyrimidine
4,6-Dichloro-2-(methylthio)pyrimidine
4,6-二氯基-2-(甲硫基)嘧啶
4,6-二氯-2-甲硫基嘧啶
CAS Number
17119-73-2
6299-25-8
EC Number
228-577-6
MDL Number
MFCD00006086
Beilstein Number
127664
PubChem SID
24862088
24848665
162033222
PubChem CID
80531

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0051823  LogD (pH = 7.4) 3.0051823 
Log P 3.0051823  Molar Refractivity 47.1594 cm3
Polarizability 17.432323 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
38 - 42°C expand Show data source
38-42 °C(lit.) expand Show data source
38-42°C expand Show data source
38-42°C expand Show data source
40-42 °C expand Show data source
Boiling Point
135-136 °C/14 mmHg(lit.) expand Show data source
135-136°C/14mm expand Show data source
135-136°C/14mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Hydrophobicity(logP)
2.368 expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3263 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
H314-H318 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P310 expand Show data source
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3263 8/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4Cl2N2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 144533 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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