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100127-58-0 | Benzoic acid, 3-iodo-4-(1-methylethyl)-, methyl ester
CAS No: 100127-58-0 Catalog No: AG00010G MDL No:
Product Description
Catalog Number:
AG00010G
Chemical Name:
Benzoic acid, 3-iodo-4-(1-methylethyl)-, methyl ester
CAS Number:
100127-58-0
Molecular Formula:
C11H13IO2
Molecular Weight:
304.1242
IUPAC Name:
methyl 3-iodo-4-propan-2-ylbenzoate
InChI:
InChI=1S/C11H13IO2/c1-7(2)9-5-4-8(6-10(9)12)11(13)14-3/h4-7H,1-3H3
InChI Key:
VIUQYXQVBWXXBV-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)I)C(C)C
Properties
Complexity:
204
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:
0
Isotope Atom Count:
0
Molecular Weight:
304.127g/mol
Monoisotopic Mass:
303.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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