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5131-24-8 molecular structure
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diethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(sulfanylidene)phosphonite

ChemBase ID: 156208
Molecular Formular: C12H14NO4PS
Molecular Mass: 299.282621
Monoisotopic Mass: 299.03811556
SMILES and InChIs

SMILES:
CCOP(=S)(N1C(=O)c2ccccc2C1=O)OCC
Canonical SMILES:
CCOP(=S)(N1C(=O)c2c(C1=O)cccc2)OCC
InChI:
InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3
InChIKey:
MTBZIGHNGSTDJV-UHFFFAOYSA-N

Cite this record

CBID:156208 http://www.chembase.cn/molecule-156208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)(sulfanylidene)phosphonite
IUPAC Traditional name
ditalimfos (laptran)
Synonyms
Ditalimfos
Ditalimfos solution
灭菌磷
灭菌磷 溶液
CAS Number
5131-24-8
EC Number
200-835-2
225-875-8
MDL Number
MFCD00055502
Beilstein Number
1542822
PubChem SID
24868941
162250346
PubChem CID
21207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4767468  LogD (pH = 7.4) 2.4767468 
Log P 2.4767468  Molar Refractivity 77.0548 cm3
Polarizability 29.605295 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
TB2050000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
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
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
38-43 expand Show data source
Safety Statements
16-36/37 expand Show data source
36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
H315-H317 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
P280 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 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
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12H14NO4PS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45461 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 32832 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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