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898761-09-6 | 3-(4-Bromophenyl)-4'-cyanopropiophenone
CAS No: 898761-09-6 Catalog No: AG01EYUR MDL No:
Product Description
Catalog Number:
AG01EYUR
Chemical Name:
3-(4-Bromophenyl)-4'-cyanopropiophenone
CAS Number:
898761-09-6
Molecular Formula:
C16H12BrNO
Molecular Weight:
314.1766
IUPAC Name:
4-[3-(4-bromophenyl)propanoyl]benzonitrile
InChI:
InChI=1S/C16H12BrNO/c17-15-8-3-12(4-9-15)5-10-16(19)14-6-1-13(11-18)2-7-14/h1-4,6-9H,5,10H2
InChI Key:
KXZLJHJJEQVUFB-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(=O)CCc1ccc(cc1)Br
Properties
Complexity:
343
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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