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Spirodiclofen

CAT: 0572-TRC-S682990-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S682990-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148477-71-8
Hazard Statement
May cause an allergic skin reaction; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl
Molecular Formula
C21 H24 Cl2 O4
Molecular Weight
411.32
InChI
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
Additionnal Information
IUPAC name: [3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Spirodiclofen

Spirodiclofen can cause cancer according to The Environmental Protection Agency (EPA).

CAS Number148477-71-8
PubChem CID177863
IUPAC Name[3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylbutanoate
Molecular FormulaC21H24Cl2O4
Molecular Weight411.3
XLogP5.9
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity634
SMILES
CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
InChIKey
DTDSAWVUFPGDMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Spirodiclofen
CAS: 148477-71-8
CID: 177863
Formula: C21H24Cl2O4
MW: 411.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.3
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass410.1051646
Monoisotopic Mass410.1051646
Topological Polar Surface Area52.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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