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Home > Fluorides > 116419-94-4
116419-94-4 | Benzoic acid, 4-methyl-3-(trifluoromethyl)-, methyl ester
CAS No: 116419-94-4 Catalog No: AG000CGU MDL No:MFCD14698074
Product Description
Catalog Number:
AG000CGU
Chemical Name:
Benzoic acid, 4-methyl-3-(trifluoromethyl)-, methyl ester
CAS Number:
116419-94-4
Molecular Formula:
C10H9F3O2
Molecular Weight:
218.1725
MDL Number:
MFCD14698074
IUPAC Name:
methyl 4-methyl-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C10H9F3O2/c1-6-3-4-7(9(14)15-2)5-8(6)10(11,12)13/h3-5H,1-2H3
InChI Key:
LXUTXZRWQVCTTR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(F)(F)F)C
Properties
Complexity:
237
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.055g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.175g/mol
Monoisotopic Mass:
218.055g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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