CAS 143879-80-5 | Benzonitrile, 2,3,4-trifluoro- | CAS Number 143879-80-5

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143879-80-5 | Benzonitrile, 2,3,4-trifluoro-

CAS No: 143879-80-5 Catalog No: AG001IJK MDL No:MFCD00013288

Product Description

Catalog Number:

AG001IJK

Chemical Name:

Benzonitrile, 2,3,4-trifluoro-

CAS Number:

143879-80-5

Molecular Formula:

C7H2F3N

Molecular Weight:

157.0927

MDL Number:

MFCD00013288

IUPAC Name:

2,3,4-trifluorobenzonitrile

InChI:

InChI=1S/C7H2F3N/c8-5-2-1-4(3-11)6(9)7(5)10/h1-2H

InChI Key:

KTPHYLJFAZNALV-UHFFFAOYSA-N

SMILES:

N#Cc1ccc(c(c1F)F)F

Properties

Complexity:

185

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

157.014g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

157.095g/mol

Monoisotopic Mass:

157.014g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

23.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations.	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20090915