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455-18-5 | 4-(Trifluoromethyl)benzonitrile
CAS No: 455-18-5 Catalog No: AG003NRH MDL No:MFCD00001826
Product Description
Catalog Number:
AG003NRH
Chemical Name:
4-(Trifluoromethyl)benzonitrile
CAS Number:
455-18-5
Molecular Formula:
C8H4F3N
Molecular Weight:
171.1193
MDL Number:
MFCD00001826
IUPAC Name:
4-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChI Key:
DRNJIKRLQJRKMM-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(F)(F)F
EC Number:
207-239-1
NSC Number:
88340
Properties
Complexity:
192
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.03g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.122g/mol
Monoisotopic Mass:
171.03g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| 4-(Morpholin-4-yl)-3-(trifluoro-meth-yl)-benzonitrile. | Acta crystallographica. Section E, Structure reports online 20110701 |
| (Z)-N'-Hy-droxy-4-(trifluoro-meth-yl)benzimidamide. | Acta crystallographica. Section E, Structure reports online 20110401 |
| Oxidative reactions of tetrametal Pd(0)...Mo(II)-Mo(II)...Pd(0) clusters: electrochemical communication of two Pd(0) centers through the Mo(2) moiety and oxidative formation of a Pd(I)-Mo(II)-Mo(II)-Pd(I) array. | Inorganic chemistry 20090302 |
| [Improved method of fluvoxamine synthesis]. | Zhejiang da xue xue bao. Yi xue ban = Journal of Zhejiang University. Medical sciences 20031001 |
| 4-(Trifluoromethyl)benzonitrile. | Acta crystallographica. Section C, Crystal structure communications 20020201 |
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