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2338-75-2 | Benzeneacetonitrile, 4-(trifluoromethyl)-
CAS No: 2338-75-2 Catalog No: AG002N1Y MDL No:MFCD00001921
Product Description
Catalog Number:
AG002N1Y
Chemical Name:
Benzeneacetonitrile, 4-(trifluoromethyl)-
CAS Number:
2338-75-2
Molecular Formula:
C9H6F3N
Molecular Weight:
185.1458
MDL Number:
MFCD00001921
IUPAC Name:
2-[4-(trifluoromethyl)phenyl]acetonitrile
InChI:
InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
InChI Key:
QNKOCFJZJWOXDE-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(cc1)C(F)(F)F
EC Number:
219-052-2
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.045g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
185.149g/mol
Monoisotopic Mass:
185.045g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| A comprehensive investigation of the chemistry and basicity of a parent amidoruthenium complex. | Journal of the American Chemical Society 20020501 |
| [4-(Trifluoromethyl)phenyl]acetonitrile. | Acta crystallographica. Section C, Crystal structure communications 20020301 |
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