sales@angenesci.com
Login | Register
logo
Structures Search
Home Nitriles 3,4,5-Trifluorobenzonitrile

3,4,5-Trifluorobenzonitrile

CAS No.:
134227-45-5
Catalog Number:
AG003IEO
Molecular Formula:
C7H2F3N
Molecular Weight:
157.0927
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
99%
In Stock USA
United States
$108
- +
5g
99%
In Stock USA
United States
$111
- +
25g
99%
In Stock USA
United States
$139
- +
100g
99%
In Stock USA
United States
$333
- +
Product Description
Catalog Number:
AG003IEO
Chemical Name:
3,4,5-Trifluorobenzonitrile
CAS Number:
134227-45-5
Molecular Formula:
C7H2F3N
Molecular Weight:
157.0927
MDL Number:
MFCD00173751
IUPAC Name:
3,4,5-trifluorobenzonitrile
InChI:
InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChI Key:
XFKYJMGXZXJYBS-UHFFFAOYSA-N
SMILES:
N#Cc1cc(F)c(c(c1)F)F
Properties
Complexity:
173  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
157.014g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.095g/mol
Monoisotopic Mass:
157.014g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111015
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20081215
Properties