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4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[1,2-Benzenedicarboxylic Acid]
CAS: 3016-76-0 | C19H10F6O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3016-76-0
Molecular Formula:
C19H10F6O8
Molecular Mass:
480.27 g/mol
Names and Synonyms:
4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[1,2-Benzenedicarboxylic Acid]
1,2-Benzenedicarboxylic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-
Phthalic acid, 4,4′-[trifluoro-1-(trifluoromethyl)ethylidene]di-
Phthalic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]di-
4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[1,2-benzenedicarboxylic acid]
2,2-Bis(3,4-dicarboxyphenyl)hexafluoropropane
4,4′-Hexafluoroisopropylidenebis(phthalic acid)
4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(1,2-benzenedicarboxylic dianhydride)
2,2-Bis(3,4-dicarboxyphenyl)perfluoropropane
4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[phthalic acid]
4,4′-(Hexafluoroisopropylidene)diphthalic acid
3,3′,4,4′-(1,1′-Hexafluoroisopropylidenebiphenyl)tetracarboxylic acid
2,2′-Bis(3,4-dicarboxyphenyl)hexafluoropropane
Identifiers:
SMILES:
O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O
InChI:
InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33)
Key Properties
Melting Point
225 °C
CAS Common Chemistry
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.27 g/mol | CAS Common Chemistry |
| 480.26900000000006 g/mol | RDKit | |
| 480.02798659999996 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C(=O)O)C(C2=CC=C(C(=O)O)C(=C2)C(=O)O)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,7-1-3-9(13(26)27)11(5-7)15(30)31)8-2-4-10(14(28)29)12(6-8)16(32)33/h1-6H,(H,26,27)(H,28,29)(H,30,31)(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=APXJLYIVOFARRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[1,2-benzenedicarboxylic acid] | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 3.8901000000000012 | RDKit |
| Molar Refractivity | 93.61120000000005 | RDKit |
