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874115-74-9 | Benzoic acid, 4-bromo-, (1S,2R)-1-cyano-2-phenylpropyl ester
CAS No: 874115-74-9 Catalog No: AG004GEQ MDL No:
Product Description
Catalog Number:
AG004GEQ
Chemical Name:
Benzoic acid, 4-bromo-, (1S,2R)-1-cyano-2-phenylpropyl ester
CAS Number:
874115-74-9
Molecular Formula:
C17H14BrNO2
Molecular Weight:
344.2026
IUPAC Name:
[(1S,2R)-1-cyano-2-phenylpropyl] 4-bromobenzoate
InChI:
InChI=1S/C17H14BrNO2/c1-12(13-5-3-2-4-6-13)16(11-19)21-17(20)14-7-9-15(18)10-8-14/h2-10,12,16H,1H3/t12-,16-/m1/s1
InChI Key:
NDDLJRFMORDESP-MLGOLLRUSA-N
SMILES:
N#C[C@H]([C@@H](c1ccccc1)C)OC(=O)c1ccc(cc1)Br
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
343.021g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.208g/mol
Monoisotopic Mass:
343.021g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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