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144171-61-9 molecular structure
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methyl (4aS)-7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

ChemBase ID: 157667
Molecular Formular: C22H17ClF3N3O7
Molecular Mass: 527.8344896
Monoisotopic Mass: 527.07071224
SMILES and InChIs

SMILES:
COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c1ccc(cc1)OC(F)(F)F)C(=O)OC)Cl
Canonical SMILES:
COC(=O)N(C(=O)N1CO[C@@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1
InChIKey:
VBCVPMMZEGZULK-NRFANRHFSA-N

Cite this record

CBID:157667 http://www.chembase.cn/molecule-157667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4aS)-7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
IUPAC Traditional name
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Synonyms
Methyl 7-chloro-2,5-dihydro-2-[N-(methoxycarbonyl)-4-(trifluoromethoxy)anilinocarbonyl]indeno[1,2-e][1,3,4]oxadiazine-4a(3H)carboxylate
Indoxacarb
7-氯-2,5-二氢-2-[N-(甲氧基甲酰基)-4-(三氟甲氧基)苯胺甲酰]茚并[1,2-e][1,3,4]噁二嗪-4a(3H)甲酸甲酯
茚虫威
CAS Number
144171-61-9
MDL Number
MFCD03792834
PubChem SID
24860664
162251804
PubChem CID
107720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33969 external link Add to cart Please log in.
Data Source Data ID
PubChem 107720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.389439  LogD (pH = 7.4) 5.389439 
Log P 5.389439  Molar Refractivity 112.0135 cm3
Polarizability 44.387203 Å3 Polar Surface Area 106.97 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-43-50/53-57 expand Show data source
Safety Statements
26-36/37-60-61 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-H317-H319-H410 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P305 + P351 + P338-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Description
mixture of isomers expand Show data source
Empirical Formula (Hill Notation)
C22H17ClF3N3O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33969 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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