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Home > Bromides > 1254177-54-2
1254177-54-2 | Benzenepropanenitrile, 4-bromo-α-(4-nitrophenyl)-
CAS No: 1254177-54-2 Catalog No: AG000NO4 MDL No:
Product Description
Catalog Number:
AG000NO4
Chemical Name:
Benzenepropanenitrile, 4-bromo-α-(4-nitrophenyl)-
CAS Number:
1254177-54-2
Molecular Formula:
C15H11BrN2O2
Molecular Weight:
331.1640
IUPAC Name:
3-(4-bromophenyl)-2-(4-nitrophenyl)propanenitrile
InChI:
InChI=1S/C15H11BrN2O2/c16-14-5-1-11(2-6-14)9-13(10-17)12-3-7-15(8-4-12)18(19)20/h1-8,13H,9H2
InChI Key:
BYAJHKOQJNOERC-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)Br
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.169g/mol
Monoisotopic Mass:
330g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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