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Home Nitriles 4-Fluorobenzoylacetonitrile

4-Fluorobenzoylacetonitrile

CAS No.:
4640-67-9
Catalog Number:
AG003LF6
Molecular Formula:
C9H6FNO
Molecular Weight:
163.1484
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$10
- +
5g
97%
In Stock USA
United States
$15
- +
25g
97%
In Stock USA
United States
$63
- +
100g
97%
In Stock USA
United States
$232
- +
Product Description
Catalog Number:
AG003LF6
Chemical Name:
4-Fluorobenzoylacetonitrile
CAS Number:
4640-67-9
Molecular Formula:
C9H6FNO
Molecular Weight:
163.1484
MDL Number:
MFCD00662062
IUPAC Name:
3-(4-fluorophenyl)-3-oxopropanenitrile
InChI:
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChI Key:
LOJBBLDAJBJVBZ-UHFFFAOYSA-N
SMILES:
N#CCC(=O)c1ccc(cc1)F
UNII:
K1LTB8K2DH
Properties
Complexity:
210  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.043g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
163.151g/mol
Monoisotopic Mass:
163.043g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Syntheses and properties of the major hydroxy metabolites in humans of blonanserin AD-5423, a novel antipsychotic agent. Bioorganic & medicinal chemistry letters 20050215
Properties