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116012-58-9 | 3,5-Hexadienoic acid, 2,2,2-trichloroethyl ester
CAS No: 116012-58-9 Catalog No: AG000BE4 MDL No:
Product Description
Catalog Number:
AG000BE4
Chemical Name:
3,5-Hexadienoic acid, 2,2,2-trichloroethyl ester
CAS Number:
116012-58-9
Molecular Formula:
C8H9Cl3O2
Molecular Weight:
243.5149
IUPAC Name:
2,2,2-trichloroethyl hexa-3,5-dienoate
InChI:
InChI=1S/C8H9Cl3O2/c1-2-3-4-5-7(12)13-6-8(9,10)11/h2-4H,1,5-6H2
InChI Key:
MZXQAJSVGWRQMK-UHFFFAOYSA-N
SMILES:
C=CC=CCC(=O)OCC(Cl)(Cl)Cl
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.967g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.508g/mol
Monoisotopic Mass:
241.967g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
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