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Home > Fluorides > 1254348-96-3
1254348-96-3 | Benzoic acid, 4-formyl-2-methyl-6-(phenylmethoxy)-3-(trifluoromethyl)-, phenyl ester
CAS No: 1254348-96-3 Catalog No: AG000NOU MDL No:
Product Description
Catalog Number:
AG000NOU
Chemical Name:
Benzoic acid, 4-formyl-2-methyl-6-(phenylmethoxy)-3-(trifluoromethyl)-, phenyl ester
CAS Number:
1254348-96-3
Molecular Formula:
C23H17F3O4
Molecular Weight:
414.3739
IUPAC Name:
phenyl 4-formyl-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
InChI:
InChI=1S/C23H17F3O4/c1-15-20(22(28)30-18-10-6-3-7-11-18)19(29-14-16-8-4-2-5-9-16)12-17(13-27)21(15)23(24,25)26/h2-13H,14H2,1H3
InChI Key:
NRUGFDVITNHIPW-UHFFFAOYSA-N
SMILES:
O=Cc1cc(OCc2ccccc2)c(c(c1C(F)(F)F)C)C(=O)Oc1ccccc1
Properties
Complexity:
567
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.108g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.38g/mol
Monoisotopic Mass:
414.108g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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