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88858-99-5 | Benzeneaceticacid, 2,4,5-trimethyl-a-(trichloromethyl)-, ethyl ester
CAS No: 88858-99-5 Catalog No: AG004AOO MDL No:
Product Description
Catalog Number:
AG004AOO
Chemical Name:
Benzeneaceticacid, 2,4,5-trimethyl-a-(trichloromethyl)-, ethyl ester
CAS Number:
88858-99-5
Molecular Formula:
C14H17Cl3O2
Molecular Weight:
323.6426
IUPAC Name:
ethyl 3,3,3-trichloro-2-(2,4,5-trimethylphenyl)propanoate
InChI:
InChI=1S/C14H17Cl3O2/c1-5-19-13(18)12(14(15,16)17)11-7-9(3)8(2)6-10(11)4/h6-7,12H,5H2,1-4H3
InChI Key:
HTWXCEUFLYHXAM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(Cl)(Cl)Cl)c1cc(C)c(cc1C)C
NSC Number:
97638
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.029g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
323.638g/mol
Monoisotopic Mass:
322.029g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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