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139676-71-4 | Benzoic acid, 4-iodo-, 2-methylbutyl ester
CAS No: 139676-71-4 Catalog No: AG001BHW MDL No:
Product Description
Catalog Number:
AG001BHW
Chemical Name:
Benzoic acid, 4-iodo-, 2-methylbutyl ester
CAS Number:
139676-71-4
Molecular Formula:
C12H15IO2
Molecular Weight:
318.1508
IUPAC Name:
2-methylbutyl 4-iodobenzoate
InChI:
InChI=1S/C12H15IO2/c1-3-9(2)8-15-12(14)10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3
InChI Key:
VPNXAGWOPCUPFP-UHFFFAOYSA-N
SMILES:
CCC(COC(=O)c1ccc(cc1)I)C
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.012g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.154g/mol
Monoisotopic Mass:
318.012g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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