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23135-22-0 molecular structure
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[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate

ChemBase ID: 128766
Molecular Formular: C7H13N3O3S
Molecular Mass: 219.26142
Monoisotopic Mass: 219.06776229
SMILES and InChIs

SMILES:
O=C(/C(=N/OC(=O)NC)/SC)N(C)C
Canonical SMILES:
CNC(=O)O/N=C(/C(=O)N(C)C)\SC
InChI:
InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)
InChIKey:
KZAUOCCYDRDERY-UHFFFAOYSA-N

Cite this record

CBID:128766 http://www.chembase.cn/molecule-128766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(dimethylcarbamoyl)(methylsulfanyl)methylidene]amino N-methylcarbamate
IUPAC Traditional name
oxamyl
Synonyms
N,N-Dimethyl-2-methyl-carbamoyloximino-2-(dimethylthio) acetamide
Thioxamyl
Oxamyl
Oxamyl
杀线威
CAS Number
23135-22-0
EC Number
245-445-3
MDL Number
MFCD00055334
Beilstein Number
2212753
PubChem SID
24862266
24867989
162223070
24899285
PubChem CID
31657
9595287
Chemspider ID
29356
Wikipedia Title
Oxamyl

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.862777  H Acceptors
H Donor LogD (pH = 5.5) 0.31968477 
LogD (pH = 7.4) 0.31968465  Log P 0.3196848 
Molar Refractivity 53.6656 cm3 Polarizability 20.68036 Å3
Polar Surface Area 71.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colorless crystalline solid expand Show data source
Melting Point
100-102 °C
108-110 °C (dimorphic)
expand Show data source
95-101 °C expand Show data source
Density
0.97 g/cm3 expand Show data source
RTECS
RP2300000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
21-26/28-51/53 expand Show data source
Safety Statements
36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H312-H330-H411 expand Show data source
GHS Precautionary statements
P260-P264-P273-P280-P284-P301 + 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 2811 6.1/PG 1 expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
ampule of 250 mg expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Impurities
≤0.5% water (Karl Fischer) expand Show data source
Empirical Formula (Hill Notation)
C7H13N3O3S expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36184 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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