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116046-53-8 | Butanoic acid, 3-oxo-2-(trifluoromethyl)-, ethyl ester
CAS No: 116046-53-8 Catalog No: AG000BGE MDL No:MFCD21950389
Product Description
Catalog Number:
AG000BGE
Chemical Name:
Butanoic acid, 3-oxo-2-(trifluoromethyl)-, ethyl ester
CAS Number:
116046-53-8
Molecular Formula:
C7H9F3O3
Molecular Weight:
198.1398
MDL Number:
MFCD21950389
IUPAC Name:
ethyl 3-oxo-2-(trifluoromethyl)butanoate
InChI:
InChI=1S/C7H9F3O3/c1-3-13-6(12)5(4(2)11)7(8,9)10/h5H,3H2,1-2H3
InChI Key:
AQRYRSMBPVPPMZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(F)(F)F)C(=O)C
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.05g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.141g/mol
Monoisotopic Mass:
198.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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