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60-51-5 molecular structure
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dimethyl {[(methylcarbamoyl)methyl]sulfanyl}(sulfanylidene)phosphonite

ChemBase ID: 127069
Molecular Formular: C5H12NO3PS2
Molecular Mass: 229.257441
Monoisotopic Mass: 228.99962188
SMILES and InChIs

SMILES:
O=C(NC)CSP(=S)(OC)OC
Canonical SMILES:
CNC(=O)CSP(=S)(OC)OC
InChI:
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
InChIKey:
MCWXGJITAZMZEV-UHFFFAOYSA-N

Cite this record

CBID:127069 http://www.chembase.cn/molecule-127069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl {[(methylcarbamoyl)methyl]sulfanyl}(sulfanylidene)phosphonite
IUPAC Traditional name
dimethoate
Synonyms
O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate
Phosphorodithioic acid, O,O-Dimethyl S-(2-(methylamino)-2-oxoethylyl)ester
Dimethoate
Dimethoate solution
Dimethoate
乐果 溶液
乐果
CAS Number
60-51-5
EC Number
200-480-3
200-835-2
200-838-9
MDL Number
MFCD00053676
Beilstein Number
1785339
PubChem SID
24871913
24899264
162221392
24863050
24867911
24868923
PubChem CID
3082
CHEBI ID
34714
Chemspider ID
2973
KEGG ID
C14326
Unique Ingredient Identifier
W6U08B045O
Wikipedia Title
Dimethoate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.927138  H Acceptors
H Donor LogD (pH = 5.5) 0.3416603 
LogD (pH = 7.4) 0.3416603  Log P 0.3416603 
Molar Refractivity 55.3365 cm3 Polarizability 22.381826 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
2.5 g/100 ml in water expand Show data source
Apperance
Grey-white crystalline solid expand Show data source
Melting Point
43–45 °C (316–318 K) expand Show data source
Boiling Point
117 °C (390 K) at 10 Pa expand Show data source
Flash Point
107 °C expand Show data source
2 °C expand Show data source
224.6 °F expand Show data source
35.6 °F expand Show data source
Density
1.3 g/cm3, solid expand Show data source
RTECS
TE1750000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1593 expand Show data source
1648 expand Show data source
2811 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
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
21/22 expand Show data source
40 expand Show data source
Safety Statements
16-36/37 expand Show data source
23-24/25-36/37 expand Show data source
36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
Main Hazard
Highly toxic expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H302-H312 expand Show data source
H351 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
P280 expand Show data source
P281 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1593 6.1/PG 3 expand Show data source
UN 1648 3/PG 2 expand Show data source
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
200 μg/mL in methylene chloride expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 100 mg expand Show data source
ampule of 250 mg expand Show data source
Empirical Formula (Hill Notation)
C5H12NO3PS2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45449 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 36997 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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