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Carfentrazone-ethyl

CAT: 0024-sc-227578Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-227578Size:10 mg
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CAS Number
128639-02-1

Chemical Information

Carfentrazone-ethyl

Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide.

CAS Number128639-02-1
PubChem CID86222
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
Molecular FormulaC15H14Cl2F3N3O3
Molecular Weight412.2
XLogP4
Topological Polar Surface Area62.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity582
SMILES
CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl
InChI
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
InChIKey
MLKCGVHIFJBRCD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carfentrazone-ethyl
CAS: 128639-02-1
CID: 86222
Formula: C15H14Cl2F3N3O3
MW: 412.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.2
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass411.0364312
Monoisotopic Mass411.0364312
Topological Polar Surface Area62.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity582
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-C183455-100MGCarfentrazone Ethyl Ester
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