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42509-80-8 molecular structure
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5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

ChemBase ID: 158416
Molecular Formular: C9H17ClN3O3PS
Molecular Mass: 313.741341
Monoisotopic Mass: 313.04167673
SMILES and InChIs

SMILES:
CCOP(=S)(OCC)Oc1nc(n(n1)C(C)C)Cl
Canonical SMILES:
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC
InChI:
InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3
InChIKey:
XRHGWAGWAHHFLF-UHFFFAOYSA-N

Cite this record

CBID:158416 http://www.chembase.cn/molecule-158416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
IUPAC Traditional name
isazofos
Synonyms
Isazophos
氯唑磷
CAS Number
42509-80-8
EC Number
255-863-8
MDL Number
MFCD00078699
Beilstein Number
8145294
PubChem SID
162252552
24899274
24862186
PubChem CID
39223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 39223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4827461  LogD (pH = 7.4) 3.4827461 
Log P 3.4827461  Molar Refractivity 87.5813 cm3
Polarizability 29.913431 Å3 Polar Surface Area 58.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
TE7760000 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
3278 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
2 expand Show data source
Risk Statements
24/25-26-43-48/20-50/53 expand Show data source
Safety Statements
28-36/37-38-45-59-61 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 + H311-H317-H330-H373-H410 expand Show data source
GHS Precautionary statements
P260-P273-P280-P284-P301 + P310-P310 expand Show data source
Personal Protective Equipment
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 3278 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Empirical Formula (Hill Notation)
C9H17ClN3O3PS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36133 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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