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1131614-48-6 | 3-Iodo-4-(neopentyloxy)benzoic acid
CAS No: 1131614-48-6 Catalog No: AG00HCMH MDL No:MFCD11110799
Product Description
Catalog Number:
AG00HCMH
Chemical Name:
3-Iodo-4-(neopentyloxy)benzoic acid
CAS Number:
1131614-48-6
Molecular Formula:
C12H15IO3
Molecular Weight:
334.1502
MDL Number:
MFCD11110799
IUPAC Name:
4-(2,2-dimethylpropoxy)-3-iodobenzoic acid
InChI:
InChI=1S/C12H15IO3/c1-12(2,3)7-16-10-5-4-8(11(14)15)6-9(10)13/h4-6H,7H2,1-3H3,(H,14,15)
InChI Key:
HJNAVQGQTUEWCF-UHFFFAOYSA-N
SMILES:
Ic1cc(ccc1OCC(C)(C)C)C(=O)O
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.153g/mol
Monoisotopic Mass:
334.007g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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