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  • Tau-fluvalinate
Name:Tau-fluvalinate
CAS No:102851-06-9

PRODUCT DESCRIPTION

【Name】
D-Valine,N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester
【Iupac name】
[cyano-(3-phenoxyphenyl)methyl]
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
【CAS Registry number】
102851-06-9
【Synonyms】
Apistan
Fluvarol
Fluwarol
Klartan
Mavrik
Mavrik 25EC
Mavrik 2E
Mavrik Aquaflow
Minadox
Spur
Spur 22EW
Tau-fluvalinate
t-Fluvalinate
【Molecular Formula】
C26H22ClF3N2O3 (Products with the same molecular formula)
【Molecular Weight】
502.92
【Inchi】
InChI=1/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
【Canonical SMILES】
CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
【Isomers smiles】
CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)
F)Cl
【MOL File】
102851-06-9.mol

Chemical and Physical Properties

【Density】
1.312g/cm3
【Boiling Point】
450 ºC
【Vapour】
7.71E-13mmHg at 25°C
【Refractive Index】
1.572
【Flash Point】
296.2°C
【Computed Properties】
Molecular Weight:502.91269 [g/mol]
Molecular Formula:C26H22ClF3N2O3
XLogP3-AA:7.7
H-Bond Donor:1
H-Bond Acceptor:8
Rotatable Bond Count:9
Exact Mass:502.127105
MonoIsotopic Mass:502.127105
Topological Polar Surface Area:71.4
Heavy Atom Count:35
Formal Charge:0
Complexity:735
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:10
Conformer Sampling RMSD:1.4
CID Conformer Count:195

Safety and Handling

【Hazard Codes】
Xn: Harmful;N: Dangerous for the environment;
【Risk Statements】
R22
【Safety Statements 】
S24;S59;S61
【Transport】
UN2810 6.1/PG 3
【Specification】

The D-Valine,N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester, with CAS registry number 102851-06-9, belongs to the following product category: Insecticide. It has the systematic name of cyano(3-phenoxyphenyl)methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valinate. And its classification code is Pesticide.

Physical properties of D-Valine,N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester: (1)ACD/LogP: 7.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.31; (4)ACD/LogD (pH 7.4): 7.31; (5)ACD/BCF (pH 5.5): 212947.64; (6)ACD/BCF (pH 7.4): 212947.64; (7)ACD/KOC (pH 5.5): 226753.06; (8)ACD/KOC (pH 7.4): 226753.06; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 62.56 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 126.07 cm3; (15)Molar Volume: 383 cm3; (16)Polarizability: 49.97×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Enthalpy of Vaporization: 85.03 kJ/mol; (19)Vapour Pressure: 7.71E-13 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The D-Valine,N-[2-chloro-4-(trifluoromethyl)phenyl]-, cyano(3-phenoxyphenyl)methyl ester is harmful if swallowed. It irritates to skins, so avoid contact with skin. This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. When use it, avoid release to the environment. Refer to special instructions / safety data sheets. Refer to manufacturer / supplier for information on recovery / recycling.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3cc(ccc3N[C@@H](C(=O)OC(C#N)c2cccc(Oc1ccccc1)c2)C(C)C)C(F)(F)F
(2)InChI: InChI=1/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
(3)InChIKey: INISTDXBRIBGOC-XMMISQBUBP
(4)Std. 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
(5)Std. InChIKey: INISTDXBRIBGOC-XMMISQBUSA-N

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