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371765-16-1 | Benzoic acid, 4-cyano-3-iodo-, ethyl ester
CAS No: 371765-16-1 Catalog No: AG00I7C8 MDL No:
Product Description
Catalog Number:
AG00I7C8
Chemical Name:
Benzoic acid, 4-cyano-3-iodo-, ethyl ester
CAS Number:
371765-16-1
Molecular Formula:
C10H8INO2
Molecular Weight:
301.0805
IUPAC Name:
ethyl 4-cyano-3-iodobenzoate
InChI:
InChI=1S/C10H8INO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3
InChI Key:
VJNQGXXEHMTDGA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(c(c1)I)C#N
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.96g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.083g/mol
Monoisotopic Mass:
300.96g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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