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Kelthane acetate

CAT: 0931-T32374-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T32374-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3567-16-6
Target
Others
Related Pathways
Others
Bioactivity
Kelthane acetate is a bioactive chemical.
Smiles
O=C(OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl)C
Molecular Formula
C16H11Cl5O2
Molecular Weight
412.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Kelthane acetate
CAS Number3567-16-6
PubChem CID145698
IUPAC Name[2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethyl] acetate
Molecular FormulaC16H11Cl5O2
Molecular Weight412.5
XLogP6.2
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity385
SMILES
CC(=O)OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H11Cl5O2/c1-10(22)23-15(16(19,20)21,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9H,1H3
InChIKey
FQRHPPJYVGGBMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Kelthane acetate
CAS: 3567-16-6
CID: 145698
Formula: C16H11Cl5O2
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass411.917218
Monoisotopic Mass409.920168
Topological Polar Surface Area26.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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