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898782-12-2 | 3-(3-Bromophenyl)-3'-cyanopropiophenone
CAS No: 898782-12-2 Catalog No: AG01EYX4 MDL No:
Product Description
Catalog Number:
AG01EYX4
Chemical Name:
3-(3-Bromophenyl)-3'-cyanopropiophenone
CAS Number:
898782-12-2
Molecular Formula:
C16H12BrNO
Molecular Weight:
314.1766
IUPAC Name:
3-[3-(3-bromophenyl)propanoyl]benzonitrile
InChI:
InChI=1S/C16H12BrNO/c17-15-6-2-3-12(10-15)7-8-16(19)14-5-1-4-13(9-14)11-18/h1-6,9-10H,7-8H2
InChI Key:
AVSZFPRSDYJABE-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(=O)CCc1cccc(c1)Br
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.01g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.182g/mol
Monoisotopic Mass:
313.01g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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