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(1S)-trans-Y-Cyhalothrin

CAT: 0572-TRC-C989855-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C989855-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76703-68-9
Synonyms
(1S,3R)-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethyl-cyclopropanecarboxylic Acid (S)-Cyano(3-phenoxyphenyl)methyl Ester; [1S-[1α(R*),3β(Z)]]-3-[(1Z)-2-Chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethyl-cyclopropanecarboxylic Acid (S)-Cyano(3-phenoxyphenyl)methyl Ester;
Hazard Statement
No Data Available; UN number: UN2811; Packing Group: II
Smiles
C(=C(/C(F)(F)F)\Cl)\[C@H]1[C@H](C(O[C@H](C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C1(C)C
Molecular Formula
C23H19ClF3NO3
Molecular Weight
449.85
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20+/m0/s1
Additionnal Information
IUPAC name: (S)-cyano(3-phenoxyphenyl)methyl (1S,3R)-3-((Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(1S)-trans-Y-Cyhalothrin
CAS Number76703-68-9
PubChem CID50987569
IUPAC Namecis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1S,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Molecular FormulaC23H19ClF3NO3
Molecular Weight449.8
XLogP6.1
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity736
SMILES
CC1([C@H]([C@@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18+,20+/m0/s1
InChIKey
ZXQYGBMAQZUVMI-XRKWRXIISA-N
Chemical Structure
2D Structure
2D structure of (1S)-trans-Y-Cyhalothrin
CAS: 76703-68-9
CID: 50987569
Formula: C23H19ClF3NO3
MW: 449.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.8
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass449.1005556
Monoisotopic Mass449.1005556
Topological Polar Surface Area59.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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