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219841-91-5 | Benzoic acid, 5-cyano-2-iodo-, methyl ester
CAS No: 219841-91-5 Catalog No: AG00I4A5 MDL No:MFCD21362395
Product Description
Catalog Number:
AG00I4A5
Chemical Name:
Benzoic acid, 5-cyano-2-iodo-, methyl ester
CAS Number:
219841-91-5
Molecular Formula:
C9H6INO2
Molecular Weight:
287.0539
MDL Number:
MFCD21362395
IUPAC Name:
methyl 5-cyano-2-iodobenzoate
InChI:
InChI=1S/C9H6INO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChI Key:
SSXDDLXAVMYVKR-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C#N)ccc1I
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.944g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.056g/mol
Monoisotopic Mass:
286.944g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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