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88148-54-3 | 2-Butenoic acid, 3-(3-bromophenyl)-2-cyano-, ethyl ester
CAS No: 88148-54-3 Catalog No: AG004GC9 MDL No:
Product Description
Catalog Number:
AG004GC9
Chemical Name:
2-Butenoic acid, 3-(3-bromophenyl)-2-cyano-, ethyl ester
CAS Number:
88148-54-3
Molecular Formula:
C13H12BrNO2
Molecular Weight:
294.1439
IUPAC Name:
ethyl 3-(3-bromophenyl)-2-cyanobut-2-enoate
InChI:
InChI=1S/C13H12BrNO2/c1-3-17-13(16)12(8-15)9(2)10-5-4-6-11(14)7-10/h4-7H,3H2,1-2H3
InChI Key:
DMZRGFZTJLFXFT-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=C(c1cccc(c1)Br)C)C#N
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.005g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.148g/mol
Monoisotopic Mass:
293.005g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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