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31218-83-4 molecular structure
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propan-2-yl 3-{[(ethylamino)(methoxy)sulfanylidene-λ5-phosphanyl]oxy}but-2-enoate

ChemBase ID: 157960
Molecular Formular: C10H20NO4PS
Molecular Mass: 281.308861
Monoisotopic Mass: 281.08506576
SMILES and InChIs

SMILES:
CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C
Canonical SMILES:
CCNP(=S)(O/C(=C/C(=O)OC(C)C)/C)OC
InChI:
InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)
InChIKey:
BZNDWPRGXNILMS-UHFFFAOYSA-N

Cite this record

CBID:157960 http://www.chembase.cn/molecule-157960.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 3-{[(ethylamino)(methoxy)sulfanylidene-λ5-phosphanyl]oxy}but-2-enoate
IUPAC Traditional name
isopropyl 3-{[(ethylamino)(methoxy)sulfanylidene-λ5-phosphanyl]oxy}but-2-enoate
Synonyms
Propetamphos
Propetamphos
Safrotin
胺丙畏
胺丙畏
烯虫磷
CAS Number
31218-83-4
EC Number
250-517-2
MDL Number
MFCD00137384
Beilstein Number
1979853
PubChem SID
24861191
24899112
162252096
PubChem CID
5372405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5372405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.008964  H Acceptors
H Donor LogD (pH = 5.5) 1.7870458 
LogD (pH = 7.4) 1.7861123  Log P 1.7870578 
Molar Refractivity 73.5515 cm3 Polarizability 28.900925 Å3
Polar Surface Area 56.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
GQ4750000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic 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
3 expand Show data source
Risk Statements
25-50/53 expand Show data source
Safety Statements
37-45-60-61 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
H301-H410 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P501 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 3 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 100 mg expand Show data source
Empirical Formula (Hill Notation)
C10H20NO4PS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34371 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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