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Home Nitriles 3-(Trifluoromethyl)benzonitrile

3-(Trifluoromethyl)benzonitrile

CAS No.:
368-77-4
Catalog Number:
AG003IAR
Molecular Formula:
C8H4F3N
Molecular Weight:
171.1193
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
25g
95%
In Stock USA
United States
$32
- +
100g
95%
In Stock USA
United States
$100
- +
500g
95%
In Stock USA
United States
$475
- +
Product Description
Catalog Number:
AG003IAR
Chemical Name:
3-(Trifluoromethyl)benzonitrile
CAS Number:
368-77-4
Molecular Formula:
C8H4F3N
Molecular Weight:
171.1193
MDL Number:
MFCD00001807
IUPAC Name:
3-(trifluoromethyl)benzonitrile
InChI:
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
InChI Key:
OGOBINRVCUWLGN-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(F)(F)F
EC Number:
206-711-4
UNII:
Y7ZD7DK3AY
NSC Number:
88314
Properties
Complexity:
200  
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:
3  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Direct quantitative determination of cyanamide by stable isotope dilution gas chromatography-mass spectrometry. Journal of chromatography. A 20051209
Properties