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26087-47-8 molecular structure
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bis(propan-2-yl) (benzylsulfanyl)phosphonate

ChemBase ID: 156864
Molecular Formular: C13H21O3PS
Molecular Mass: 288.342801
Monoisotopic Mass: 288.09490216
SMILES and InChIs

SMILES:
CC(C)OP(=O)(OC(C)C)SCc1ccccc1
Canonical SMILES:
CC(OP(=O)(OC(C)C)SCc1ccccc1)C
InChI:
InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKey:
FCOAHACKGGIURQ-UHFFFAOYSA-N

Cite this record

CBID:156864 http://www.chembase.cn/molecule-156864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(propan-2-yl) (benzylsulfanyl)phosphonate
IUPAC Traditional name
iprobenfos
Synonyms
Iprobenfos
Iprobenfos solution
异稻瘟净
异稻瘟净 溶液
CAS Number
26087-47-8
EC Number
200-659-6
247-449-0
MDL Number
MFCD00191226
Beilstein Number
1974687
PubChem SID
24869434
162251001
24863046
24899155
PubChem CID
33294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8799615  LogD (pH = 7.4) 3.8799615 
Log P 3.8799615  Molar Refractivity 77.5451 cm3
Polarizability 31.008457 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
TE6550000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1230 expand Show data source
3082 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
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
22-51/53 expand Show data source
Safety Statements
61 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
H302-H411 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) 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 1230 3/PG 2 expand Show data source
UN 3082 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in methanol expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 500 mg expand Show data source
Empirical Formula (Hill Notation)
C13H21O3PS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36986 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45814 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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