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86776-50-3 | Benzoic acid, 4-ethyl-,4-cyano-3-fluorophenyl ester
CAS No: 86776-50-3 Catalog No: AG004N39 MDL No:MFCD00689047
Product Description
Catalog Number:
AG004N39
Chemical Name:
Benzoic acid, 4-ethyl-,4-cyano-3-fluorophenyl ester
CAS Number:
86776-50-3
Molecular Formula:
C16H12FNO2
Molecular Weight:
269.2704
MDL Number:
MFCD00689047
IUPAC Name:
(4-cyano-3-fluorophenyl) 4-ethylbenzoate
InChI:
InChI=1S/C16H12FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h3-9H,2H2,1H3
InChI Key:
CDXMJQJMSJCJLU-UHFFFAOYSA-N
SMILES:
CCc1ccc(cc1)C(=O)Oc1ccc(c(c1)F)C#N
EC Number:
617-916-7
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.275g/mol
Monoisotopic Mass:
269.085g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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