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Dimethomorph-d8

CAT: 0572-TRC-D460532-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D460532-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346606-71-0
Synonyms
Dimethomorph D8 (Morpholine D8)
Hazard Statement
May damage fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C(=O)\C=C(/c2ccc(Cl)cc2)\c3ccc(OC)c(OC)c3)C1([2H])[2H]
Molecular Formula
C21 D8 H14 Cl N O4
Molecular Weight
395.906
InChI
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+/i9D2,10D2,11D2,12D2
Additionnal Information
IUPAC name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)prop-2-en-1-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dimethomorph-d8
CAS Number1346606-71-0
PubChem CID131668022
IUPAC Name(E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)prop-2-en-1-one
Molecular FormulaC21H22ClNO4
Molecular Weight395.9
XLogP3.9
Topological Polar Surface Area48
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity512
SMILES
[2H]C1(C(OC(C(N1C(=O)/C=C(\C2=CC=C(C=C2)Cl)/C3=CC(=C(C=C3)OC)OC)([2H])[2H])([2H])[2H])([2H])[2H])[2H]
InChI
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+/i9D2,10D2,11D2,12D2
InChIKey
QNBTYORWCCMPQP-RLTCFVBRSA-N
Chemical Structure
2D Structure
2D structure of Dimethomorph-d8
CAS: 1346606-71-0
CID: 131668022
Formula: C21H22ClNO4
MW: 395.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.9
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass395.1739498
Monoisotopic Mass395.1739498
Topological Polar Surface Area48 Ų
Heavy Atom Count27
Formal Charge0
Complexity512
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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