5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarboxylic Acid

CAS: 175276-60-5 | C12H6ClF3O3

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CAS Registry Number: 175276-60-5

Molecular Formula: C12H6ClF3O3

Molecular Mass: 290.62 g/mol

5-(4-Chlorophenyl)-2-(Trifluoromethyl)-3-Furancarboxylic Acid

3-Furancarboxylic acid, 5-(4-chlorophenyl)-2-(trifluoromethyl)-

5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acid

5-(4-Chlorophenyl)-2-trifluoromethylfuran-3-carboxylic acid

O=C(O)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F

InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	290.62 g/mol	CAS Common Chemistry
	290.62399999999997 g/mol	RDKit
	289.99575639200003 g/mol	RDKit
Canonical SMILES	O=C(O)C=1C=C(OC1C(F)(F)F)C=2C=CC(Cl)=CC2	CAS Common Chemistry
InChI	InChI=1S/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)	CAS Common Chemistry
InChI Key	InChIKey=BQUIEVOFWHVZAW-UHFFFAOYSA-N	CAS Common Chemistry
Name	5-(4-Chlorophenyl)-2-(trifluoromethyl)-3-furancarboxylic acid	CAS Common Chemistry
Heavy Atom Count	19	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	50.44 Å²	RDKit
LogP	4.317000000000001	RDKit
Molar Refractivity	61.115300000000005	RDKit