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2,2-Bis(4-Carboxyphenyl)Hexafluoropropane
CAS: 1171-47-7 | C17H10F6O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1171-47-7
Molecular Formula:
C17H10F6O4
Molecular Mass:
392.25 g/mol
Names and Synonyms:
2,2-Bis(4-Carboxyphenyl)Hexafluoropropane
Benzoic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-
Benzoic acid, 4,4′-[trifluoro-1-(trifluoromethyl)ethylidene]di-
Benzoic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]di-
4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[benzoic acid]
4,4′-(Hexafluoroisopropylidene)dibenzoic acid
2,2-Bis(p-carboxyphenyl)hexafluoropropane
2,2-Bis(4-carboxyphenyl)hexafluoropropane
Hexafluoro-2,2-bis(4-carboxyphenyl)propane
4,4′-Hexafluoroisopropylidenediphenyl-1,1′-dicarboxylic acid
4,4′-(Hexafluoroisopropylidene)bis[benzoic acid]
4,4′-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid
2,2-Bis(4-carboxylphenyl)-1,1,1,3,3,3-hexafluoropropane
2,2-Bis(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropane
Identifiers:
SMILES:
O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
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)
Key Properties
Melting Point
296 °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 | 392.25 g/mol | CAS Common Chemistry |
| 392.251 g/mol | RDKit | |
| 392.04832812 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(C2=CC=C(C=C2)C(=O)O)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=PHQYMDAUTAXXFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 296 °C | CAS Common Chemistry |
| Name | 2,2-Bis(4-carboxyphenyl)hexafluoropropane | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.493700000000001 | RDKit |
| Molar Refractivity | 79.69260000000001 | RDKit |
