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100127-56-8 | Benzoic acid, 2,5-diethyl-4-iodo-
CAS No: 100127-56-8 Catalog No: AG00010H MDL No:
Product Description
Catalog Number:
AG00010H
Chemical Name:
Benzoic acid, 2,5-diethyl-4-iodo-
CAS Number:
100127-56-8
Molecular Formula:
C11H13IO2
Molecular Weight:
304.1242
IUPAC Name:
2,5-diethyl-4-iodobenzoic acid
InChI:
InChI=1S/C11H13IO2/c1-3-7-6-10(12)8(4-2)5-9(7)11(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChI Key:
YQENDNXSQYKVOQ-UHFFFAOYSA-N
SMILES:
CCc1cc(C(=O)O)c(cc1I)CC
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.996g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
304.127g/mol
Monoisotopic Mass:
303.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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