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898790-86-8 | 6-(3-IODOPHENYL)-6-OXOHEXANOIC ACID
CAS No: 898790-86-8 Catalog No: AG006HSZ MDL No:
Product Description
Catalog Number:
AG006HSZ
Chemical Name:
6-(3-IODOPHENYL)-6-OXOHEXANOIC ACID
CAS Number:
898790-86-8
Molecular Formula:
C12H13IO3
Molecular Weight:
332.1343
IUPAC Name:
6-(3-iodophenyl)-6-oxohexanoic acid
InChI:
InChI=1S/C12H13IO3/c13-10-5-3-4-9(8-10)11(14)6-1-2-7-12(15)16/h3-5,8H,1-2,6-7H2,(H,15,16)
InChI Key:
WYUJKKRJIGVNEB-UHFFFAOYSA-N
SMILES:
OC(=O)CCCCC(=O)c1cccc(c1)I
Properties
Complexity:
253
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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