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854658-73-4 | 6-(4-IODOPHENYL)-6-OXOHEXANOIC ACID
CAS No: 854658-73-4 Catalog No: AG004NAL MDL No:
Product Description
Catalog Number:
AG004NAL
Chemical Name:
6-(4-IODOPHENYL)-6-OXOHEXANOIC ACID
CAS Number:
854658-73-4
Molecular Formula:
C12H13IO3
Molecular Weight:
332.1343
IUPAC Name:
6-(4-iodophenyl)-6-oxohexanoic acid
InChI:
InChI=1S/C12H13IO3/c13-10-7-5-9(6-8-10)11(14)3-1-2-4-12(15)16/h5-8H,1-4H2,(H,15,16)
InChI Key:
XQGYDLUMTFGDSY-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)I)CCCCC(=O)O
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.991g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.137g/mol
Monoisotopic Mass:
331.991g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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