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Home > Fluorides > 845781-41-1
845781-41-1 | 5-(3-Fluorophenyl)-3-methyl-5-oxovaleric acid
CAS No: 845781-41-1 Catalog No: AG01EXPY MDL No:
Product Description
Catalog Number:
AG01EXPY
Chemical Name:
5-(3-Fluorophenyl)-3-methyl-5-oxovaleric acid
CAS Number:
845781-41-1
Molecular Formula:
C12H13FO3
Molecular Weight:
224.2282
IUPAC Name:
5-(3-fluorophenyl)-3-methyl-5-oxopentanoic acid
InChI:
InChI=1S/C12H13FO3/c1-8(6-12(15)16)5-11(14)9-3-2-4-10(13)7-9/h2-4,7-8H,5-6H2,1H3,(H,15,16)
InChI Key:
XCSHSEIDKXYFON-UHFFFAOYSA-N
SMILES:
CC(CC(=O)c1cccc(c1)F)CC(=O)O
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.085g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.231g/mol
Monoisotopic Mass:
224.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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