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28769-00-8 | Benzoic acid, 2,5-diiodo-, ethyl ester
CAS No: 28769-00-8 Catalog No: AG002WED MDL No:
Product Description
Catalog Number:
AG002WED
Chemical Name:
Benzoic acid, 2,5-diiodo-, ethyl ester
CAS Number:
28769-00-8
Molecular Formula:
C9H8I2O2
Molecular Weight:
401.9676
IUPAC Name:
ethyl 2,5-diiodobenzoate
InChI:
InChI=1S/C9H8I2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
InChI Key:
BNHVCLYNDXUAFH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(I)ccc1I
EC Number:
608-244-5
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
401.861g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
401.97g/mol
Monoisotopic Mass:
401.861g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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