Home > Compound List > Compound details
122-14-5 molecular structure
click picture or here to close

methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite

ChemBase ID: 127401
Molecular Formular: C9H12NO5PS
Molecular Mass: 277.234041
Monoisotopic Mass: 277.01738012
SMILES and InChIs

SMILES:
S=P(Oc1cc(c(cc1)[N+](=O)[O-])C)(OC)OC
Canonical SMILES:
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC
InChI:
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3
InChIKey:
ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

Cite this record

CBID:127401 http://www.chembase.cn/molecule-127401.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-methyl-4-nitrophenyl methoxy(sulfanylidene)phosphonite
IUPAC Traditional name
fenitrothion
Synonyms
Phosphorothioic Acid O,O-Dimethyl O-(3-methyl-4-nitrophenyl) Ester
Oleometathion
Oleosumifene
Ovadofos
Owadofos
Owadophos
Phenitrothion
S 112A
S 5660
Sumi Oil
Sumifene
Sumigran
Sumithion
Sumithion 20F
Sumithion 20MC
Sumithion 50EC
Sumithion Super
Sumithion Super 1000EC
Super Sumithion
Tionfos 50 LE
Verthion
? Dimethoxy-(3-methyl-4-nitrophenoxy)thioxophosphorane
O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate
Fenitrothion
Fenitrothion
Fenitrothion solution
杀螟硫磷
杀螟硫磷 溶液
CAS Number
122-14-5
EC Number
204-524-2
MDL Number
MFCD00055407
Beilstein Number
8983553
PubChem SID
24868985
24869476
24867920
162221722
24899272
PubChem CID
31200
CHEBI ID
34757
CHEMBL
347698
Chemspider ID
28941
KEGG ID
C14442
Unique Ingredient Identifier
W8M4X3Y7ZY
Wikipedia Title
Fenitrothion

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.115012  LogD (pH = 7.4) 3.115012 
Log P 3.115012  Molar Refractivity 68.2332 cm3
Polarizability 26.467316 Å3 Polar Surface Area 73.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
38.0 mg/L at 25 °C in water expand Show data source
Readily soluble in dichloromethane, 2-propanol, toluene, hardly soluble in n-hexane. expand Show data source
Apperance
Yellow-brown liquid expand Show data source
Melting Point
3.4 °C expand Show data source
Boiling Point
118 °C at 0.05 mm Hg expand Show data source
Flash Point
-.4 °F expand Show data source
>100 °C expand Show data source
>212 °F expand Show data source
-18 °C expand Show data source
Density
1.3227 g/cm3 expand Show data source
Partition Coefficient
3.30 (octanol/water) expand Show data source
RTECS
TG0350000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1145 expand Show data source
2810 expand Show data source
3278 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
1 expand Show data source
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
22-50/53 expand Show data source
Safety Statements
16-61-62 expand Show data source
60-61 expand Show data source
GHS Pictograms
GHS02 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
LD50
Rat, oral 500 mg/kgMouse (female), oral 1416 mg/kg expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
H302-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
P273-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 1145 3/PG 2 expand Show data source
UN 2810 6.1/PG 1 expand Show data source
UN 3278 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Concentration
100 ng/μL in cyclohexane expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 250 mg expand Show data source
Empirical Formula (Hill Notation)
C9H12NO5PS expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 45487 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 45854 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nishizawa, Y., et al.: Agric. Biol. Chem., 25, 605 (1961)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle