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100155-47-3 molecular structure
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(2H5)ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl (2H5)ethoxy(sulfanylidene)phosphonite

ChemBase ID: 145591
Molecular Formular: C12H21N2O3PS
Molecular Mass: 304.345501
Monoisotopic Mass: 304.10105017
SMILES and InChIs

SMILES:
CCOP(=S)(Oc1cc(nc(n1)C(C)C)C)OCC
Canonical SMILES:
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC
InChI:
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
InChIKey:
FHIVAFMUCKRCQO-UHFFFAOYSA-N

Cite this record

CBID:145591 http://www.chembase.cn/molecule-145591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H5)ethyl 6-methyl-2-(propan-2-yl)pyrimidin-4-yl (2H5)ethoxy(sulfanylidene)phosphonite
IUPAC Traditional name
(2H5)ethyl 2-isopropyl-6-methylpyrimidin-4-yl (2H5)ethoxy(sulfanylidene)phosphonite
Synonyms
Diazinon-(diethyl-d10)
O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate-d10
NSC 8938-d10
Oleodiazinon-d10
Phosphorothioc Acid O,O-diethyl-d10 O-[6-methyl-2-(1-methylethyl)-4-pyrimidinyl] Ester
Diazinon-d10
二嗪磷-二乙基-d10
CAS Number
100155-47-3
MDL Number
MFCD00144095
PubChem SID
24872724
162239796
PubChem CID
16213547

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213547 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 4.1917973  Log P 4.1920614 
Molar Refractivity 80.7596 cm3 Polarizability 31.880033 Å3
Polar Surface Area 53.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 4.1715717 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Ether expand Show data source
Methanol expand Show data source
Apperance
Clear Liquid expand Show data source
Boiling Point
120°C (dec) expand Show data source
83-84 °C/0.002 mmHg(lit.) expand Show data source
Flash Point
112 °C expand Show data source
233.6 °F expand Show data source
Density
1.152 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.4978(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 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
22-50/53 expand Show data source
Safety Statements
24/25-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H410 expand Show data source
GHS Precautionary statements
P273-P501 expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 314.31 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C12D10H11N2O3PS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 492175 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - D416882 external link
A labelled cholinesterase inhibitor; a nonsystemic organophosphate insecticide

REFERENCES

REFERENCES

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  • • Gaines, T.B., et al.: Toxicol. Appl. Pharmacol., 14, 515 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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