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102851-06-9 molecular structure
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cyano(3-phenoxyphenyl)methyl (2R)-2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

ChemBase ID: 158479
Molecular Formular: C26H22ClF3N2O3
Molecular Mass: 502.9126896
Monoisotopic Mass: 502.12710491
SMILES and InChIs

SMILES:
CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1)Nc1ccc(cc1Cl)C(F)(F)F
Canonical SMILES:
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
InChIKey:
INISTDXBRIBGOC-XMMISQBUSA-N

Cite this record

CBID:158479 http://www.chembase.cn/molecule-158479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyano(3-phenoxyphenyl)methyl (2R)-2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate
IUPAC Traditional name
tau-fluvalinate
Synonyms
N-[2-Chloro-4-(trifluoromethyl)phenyl]-D-valine (RS)-cyano(3-phenoxyphenyl)methyl ester
τ-Fluvalinate
τ-Fluvalinate
Mavrik
N-[2-氯-4-(三氟甲基)苯基]-D-缬氨酸 (RS)-氰基(3-苯氧基苯基)甲酯
氟胺氰菊酯
氟胺氰菊酯
马扑立克
CAS Number
102851-06-9
MDL Number
MFCD00871307
Beilstein Number
8092907
PubChem SID
24870021
24899109
162252615
PubChem CID
91768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.615907  H Acceptors
H Donor LogD (pH = 5.5) 6.9806995 
LogD (pH = 7.4) 6.980439  Log P 6.980703 
Molar Refractivity 127.0361 cm3 Polarizability 47.80274 Å3
Polar Surface Area 71.35 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
194 °F expand Show data source
90 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 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
22-38-50/53 expand Show data source
Safety Statements
24-59-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H410 expand Show data source
GHS Precautionary statements
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 2810 6.1/PG 3 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)
C26H22ClF3N2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 46294 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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