Home Nitriles 4-Bromobenzoylacetonitrile

4-Bromobenzoylacetonitrile

CAS No.:
4592-94-3
Catalog Number:
AG00DDXQ
Molecular Formula:
C9H6BrNO
Molecular Weight:
224.0540
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
98%
In Stock USA
United States
$13
- +
5g
98%
In Stock USA
United States
$38
- +
25g
98%
In Stock USA
United States
$125
- +
100g
98%
In Stock USA
United States
$394
- +
Product Description
Catalog Number:
AG00DDXQ
Chemical Name:
4-Bromobenzoylacetonitrile
CAS Number:
4592-94-3
Molecular Formula:
C9H6BrNO
Molecular Weight:
224.0540
MDL Number:
MFCD00996063
IUPAC Name:
3-(4-bromophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChI Key:
HSNWUXWZCSDJPL-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(cc1)Br
Properties
Complexity:
210  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.963g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.057g/mol
Monoisotopic Mass:
222.963g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties