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Difenoconazole-d6

CAT: 0572-TRC-D445372-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D445372-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2748435-80-3
Synonyms
Dividend-d6; Dividend (fungicide)-d6; Dragon-d6; Plover-d6; Score-d6; Score 10WG-d6; Score EC 250-d6; Sico-d6; Bardos Neu-d6; CGA 169374-d6; 1-[[2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole-d6; Difenoconazole D6 (1,1,2,3,3,3-propyl-D6)
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
ClC(C=C(OC1=CC=C(Cl)C=C1)C=C2)=C2C3(CN4N=CN=C4)OC([2H])(C([2H])([2H])[2H])C([2H])([2H])O3
Molecular Formula
C19H11D6Cl2N3O3
Molecular Weight
412.3
InChI
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/i1D3,9D2,13D
Additionnal Information
IUPAC name: 1-((2-(2-chloro-4-(4-chlorophenoxy)phenyl)-4-(methyl-d3)-1,3-dioxolan-2-yl-4,5,5-d3)methyl)-1H-1,2,4-triazole
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Difenoconazole-d6
CAS Number2748435-80-3
PubChem CID129318183
IUPAC Name1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4,4,5-trideuterio-5-(trideuteriomethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Molecular FormulaC19H17Cl2N3O3
Molecular Weight412.3
XLogP4
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity495
SMILES
[2H]C1(C(OC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl)([2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/i1D3,9D2,13D
InChIKey
BQYJATMQXGBDHF-CNHGSDQPSA-N
Chemical Structure
2D Structure
2D structure of Difenoconazole-d6
CAS: 2748435-80-3
CID: 129318183
Formula: C19H17Cl2N3O3
MW: 412.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.3
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass411.1023573
Monoisotopic Mass411.1023573
Topological Polar Surface Area58.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity495
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-D07043-01Difenoconazole-d6
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HY-B0850R-01Difenoconazole (Standard)
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