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1138220-78-6 | Benzoic acid, 4-chloro-2-cyano-5-methoxy-, methyl ester
CAS No: 1138220-78-6 Catalog No: AG0009SK MDL No:
Product Description
Catalog Number:
AG0009SK
Chemical Name:
Benzoic acid, 4-chloro-2-cyano-5-methoxy-, methyl ester
CAS Number:
1138220-78-6
Molecular Formula:
C10H8ClNO3
Molecular Weight:
225.6284
IUPAC Name:
methyl 4-chloro-2-cyano-5-methoxybenzoate
InChI:
InChI=1S/C10H8ClNO3/c1-14-9-4-7(10(13)15-2)6(5-12)3-8(9)11/h3-4H,1-2H3
InChI Key:
RRVADHLUCILFHJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(OC)c(cc1C#N)Cl
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.019g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.628g/mol
Monoisotopic Mass:
225.019g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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