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1261456-33-0 | Benzoic acid, 3-chloro-5-cyano-, ethyl ester
CAS No: 1261456-33-0 Catalog No: AG000RR1 MDL No:
Product Description
Catalog Number:
AG000RR1
Chemical Name:
Benzoic acid, 3-chloro-5-cyano-, ethyl ester
CAS Number:
1261456-33-0
Molecular Formula:
C10H8ClNO2
Molecular Weight:
209.6290
IUPAC Name:
ethyl 3-chloro-5-cyanobenzoate
InChI:
InChI=1S/C10H8ClNO2/c1-2-14-10(13)8-3-7(6-12)4-9(11)5-8/h3-5H,2H2,1H3
InChI Key:
PULDJKUCFMEOCA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(Cl)cc(c1)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:
209.024g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.629g/mol
Monoisotopic Mass:
209.024g/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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