CAS 1171-47-7 | 4,4'-(Perfluoropropane-2,2-diyl);dibenzoic acid | CAS Number 1171-47-7

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1171-47-7 | 4,4'-(Perfluoropropane-2,2-diyl);dibenzoic acid

CAS No: 1171-47-7 Catalog No: AG003B31 MDL No:MFCD00040931

Product Description

Catalog Number:

AG003B31

Chemical Name:

4,4'-(Perfluoropropane-2,2-diyl);dibenzoic acid

CAS Number:

1171-47-7

Molecular Formula:

C17H10F6O4

Molecular Weight:

392.2493

MDL Number:

MFCD00040931

IUPAC Name:

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid

InChI:

InChI=1S/C17H10F6O4/c18-16(19,20)15(17(21,22)23,11-5-1-9(2-6-11)13(24)25)12-7-3-10(4-8-12)14(26)27/h1-8H,(H,24,25)(H,26,27)

InChI Key:

PHQYMDAUTAXXFZ-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)C(=O)O

Properties

Complexity:

505

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

392.048g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

392.253g/mol

Monoisotopic Mass:

392.048g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.9

Literature

Title	Journal
catena-Poly[[silver(I)-μ-4,4'-bipyridine-κ(2)N:N'] 4-[2-(4-carb-oxy-phen-yl)-1,1,1,3,3,3-hexa-fluoro-propan-2-yl]benzoate].	Acta crystallographica. Section E, Structure reports online 20120501
4,4'-(1,1,1,3,3,3-Hexafluoro-propane-2,2-diyl)dibenzoic acid.	Acta crystallographica. Section E, Structure reports online 20100601