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Home Other Building Blocks 2,4,6-Trifluorobenzoic acid

2,4,6-Trifluorobenzoic acid

CAS No.:
28314-80-9
Catalog Number:
AG0032YL
Molecular Formula:
C7H3F3O2
Molecular Weight:
176.0927
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
95%
In Stock USA
United States
$19
- +
25g
95%
In Stock USA
United States
$62
- +
100g
95%
In Stock USA
United States
$225
- +
Product Description
Catalog Number:
AG0032YL
Chemical Name:
2,4,6-Trifluorobenzoic acid
CAS Number:
28314-80-9
Molecular Formula:
C7H3F3O2
Molecular Weight:
176.0927
MDL Number:
MFCD00042398
IUPAC Name:
2,4,6-trifluorobenzoic acid
InChI:
InChI=1S/C7H3F3O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChI Key:
SJZATRRXUILGHH-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(F)cc(cc1F)F
EC Number:
623-645-5
Properties
Complexity:
174  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.009g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
176.094g/mol
Monoisotopic Mass:
176.009g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Method for estimating S(N)1 rate constants: solvolytic reactivity of benzoates. The Journal of organic chemistry 20121019
2,4,6-Trifluoro-benzoic acid. Acta crystallographica. Section E, Structure reports online 20110201
Tuning of the ionization potential of paddlewheel diruthenium(II, II) complexes with fluorine atoms on the benzoate ligands. Dalton transactions (Cambridge, England : 2003) 20110121
Properties