CAS 28314-80-9 | 2,4,6-Trifluorobenzoic Acid | CAS Number 28314-80-9

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28314-80-9 | 2,4,6-Trifluorobenzoic Acid

CAS No: 28314-80-9 Catalog No: AG0032YL MDL No:MFCD00042398

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

176.009g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

176.094g/mol

Monoisotopic Mass:

176.009g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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