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29681-98-9 | 1,3-Butanedione, 1-(4-fluorophenyl)-
CAS No: 29681-98-9 Catalog No: AG002Z38 MDL No:MFCD00463139
Product Description
Catalog Number:
AG002Z38
Chemical Name:
1,3-Butanedione, 1-(4-fluorophenyl)-
CAS Number:
29681-98-9
Molecular Formula:
C10H9FO2
Molecular Weight:
180.1757
MDL Number:
MFCD00463139
IUPAC Name:
1-(4-fluorophenyl)butane-1,3-dione
InChI:
InChI=1S/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChI Key:
GEFZIAWNHFKQDM-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)F)CC(=O)C
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.059g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.178g/mol
Monoisotopic Mass:
180.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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