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86831-20-1 | Benzoic acid, 4-propyl-, 4-cyano-2-fluorophenyl ester
CAS No: 86831-20-1 Catalog No: AG004IQX MDL No:
Product Description
Catalog Number:
AG004IQX
Chemical Name:
Benzoic acid, 4-propyl-, 4-cyano-2-fluorophenyl ester
CAS Number:
86831-20-1
Molecular Formula:
C17H14FNO2
Molecular Weight:
283.2970
IUPAC Name:
(4-cyano-2-fluorophenyl) 4-propylbenzoate
InChI:
InChI=1S/C17H14FNO2/c1-2-3-12-4-7-14(8-5-12)17(20)21-16-9-6-13(11-19)10-15(16)18/h4-10H,2-3H2,1H3
InChI Key:
ZRXXZSJBDDRLNV-UHFFFAOYSA-N
SMILES:
CCCc1ccc(cc1)C(=O)Oc1ccc(cc1F)C#N
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
283.302g/mol
Monoisotopic Mass:
283.101g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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