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1000341-29-6 | Benzoic acid, 3-(1,1-dimethylethyl)-5-iodo-
CAS No: 1000341-29-6 Catalog No: AG0000GY MDL No:MFCD09880195
Product Description
Catalog Number:
AG0000GY
Chemical Name:
Benzoic acid, 3-(1,1-dimethylethyl)-5-iodo-
CAS Number:
1000341-29-6
Molecular Formula:
C11H13IO2
Molecular Weight:
304.1242
MDL Number:
MFCD09880195
IUPAC Name:
3-tert-butyl-5-iodobenzoic acid
InChI:
InChI=1S/C11H13IO2/c1-11(2,3)8-4-7(10(13)14)5-9(12)6-8/h4-6H,1-3H3,(H,13,14)
InChI Key:
MKMRQBVKCBAPSH-UHFFFAOYSA-N
SMILES:
Ic1cc(cc(c1)C(C)(C)C)C(=O)O
Properties
Complexity:
220
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:
2
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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