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143995-50-0 | Benzoic acid, 4-(1-methylpropyl)-, 4-cyano-3-fluorophenyl ester
CAS No: 143995-50-0 Catalog No: AG001IQR MDL No:
Product Description
Catalog Number:
AG001IQR
Chemical Name:
Benzoic acid, 4-(1-methylpropyl)-, 4-cyano-3-fluorophenyl ester
CAS Number:
143995-50-0
Molecular Formula:
C18H16FNO2
Molecular Weight:
297.3235
IUPAC Name:
(4-cyano-3-fluorophenyl) 4-butan-2-ylbenzoate
InChI:
InChI=1S/C18H16FNO2/c1-3-12(2)13-4-6-14(7-5-13)18(21)22-16-9-8-15(11-20)17(19)10-16/h4-10,12H,3H2,1-2H3
InChI Key:
VLNJHORXGWWCHB-UHFFFAOYSA-N
SMILES:
CCC(c1ccc(cc1)C(=O)Oc1ccc(c(c1)F)C#N)C
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.117g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.329g/mol
Monoisotopic Mass:
297.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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