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898761-07-4 | 3-(4-Bromophenyl)-3'-cyanopropiophenone
CAS No: 898761-07-4 Catalog No: AG01EYUQ MDL No:
Product Description
Catalog Number:
AG01EYUQ
Chemical Name:
3-(4-Bromophenyl)-3'-cyanopropiophenone
CAS Number:
898761-07-4
Molecular Formula:
C16H12BrNO
Molecular Weight:
314.1766
IUPAC Name:
3-[3-(4-bromophenyl)propanoyl]benzonitrile
InChI:
InChI=1S/C16H12BrNO/c17-15-7-4-12(5-8-15)6-9-16(19)14-3-1-2-13(10-14)11-18/h1-5,7-8,10H,6,9H2
InChI Key:
NUKSIUGOQUOZGC-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(=O)CCc1ccc(cc1)Br
Properties
Complexity:
351
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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