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Barthrin

CAT: 0931-T25138-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T25138-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70-43-9
Target
Others
Related Pathways
Others
Bioactivity
Barthrin is used as an Experimental Pesticide.
Smiles
O=C(OCC=1C=C2OCOC2=CC1Cl)C3C(C=C(C)C)C3(C)C
Molecular Formula
C18H21ClO4
Molecular Weight
336.81
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Barthrin
CAS Number70-43-9
PubChem CID6266
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Molecular FormulaC18H21ClO4
Molecular Weight336.8
XLogP4.7
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity497
SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=CC3=C(C=C2Cl)OCO3)C
InChI
InChI=1S/C18H21ClO4/c1-10(2)5-12-16(18(12,3)4)17(20)21-8-11-6-14-15(7-13(11)19)23-9-22-14/h5-7,12,16H,8-9H2,1-4H3
InChIKey
KPMWGGRSOPMANK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Barthrin
CAS: 70-43-9
CID: 6266
Formula: C18H21ClO4
MW: 336.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.8
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass336.1128368
Monoisotopic Mass336.1128368
Topological Polar Surface Area44.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity497
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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