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Mecoprop Isooctyl Ester

CAT: 0572-TRC-M203058-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M203058-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200072-89-5
Synonyms
Mecoprop-2-octyl ester; Mecoprop 2-Octyl Ester; Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, 1-methylheptyl ester (9CI, ACI); 1-Methylheptyl 2-(4-chloro-2-methylphenoxy)propanoate (ACI)
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Smiles
CCCCCCC(C)OC(=O)C(C)Oc1ccc(Cl)cc1C
Molecular Formula
C18 H27 Cl O3
Molecular Weight
326.86
InChI
InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3
Additionnal Information
IUPAC name: octan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate

Chemical Information

Mecoprop-2-octyl ester
CAS Number200072-89-5
PubChem CID62831
IUPAC Nameoctan-2-yl 2-(4-chloro-2-methylphenoxy)propanoate
Molecular FormulaC18H27ClO3
Molecular Weight326.9
XLogP6.8
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count22
Formal Charge0
Complexity321
SMILES
CCCCCCC(C)OC(=O)C(C)OC1=C(C=C(C=C1)Cl)C
InChI
InChI=1S/C18H27ClO3/c1-5-6-7-8-9-14(3)21-18(20)15(4)22-17-11-10-16(19)12-13(17)2/h10-12,14-15H,5-9H2,1-4H3
InChIKey
FZXUXQSWWHWPNU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mecoprop-2-octyl ester
CAS: 200072-89-5
CID: 62831
Formula: C18H27ClO3
MW: 326.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.9
XLogP36.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass326.1648724
Monoisotopic Mass326.1648724
Topological Polar Surface Area35.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity321
Isotope Atom Count0
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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