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Molecule
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
Identifiers
CAS Registry Number
1171-47-7
SMILES
O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChI Key
PHQYMDAUTAXXFZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2-Bis(4-Carboxyphenyl)Hexafluoropropane Systematic Name
- Benzoic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- Synonym
- Benzoic acid, 4,4′-[trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- Benzoic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[benzoic acid] Synonym
- 4,4′-(Hexafluoroisopropylidene)dibenzoic acid Synonym
- 2,2-Bis(p-carboxyphenyl)hexafluoropropane Synonym
- 2,2-Bis(4-carboxyphenyl)hexafluoropropane Synonym
- Hexafluoro-2,2-bis(4-carboxyphenyl)propane Synonym
- 4,4′-Hexafluoroisopropylidenediphenyl-1,1′-dicarboxylic acid Synonym
- 4,4′-(Hexafluoroisopropylidene)bis[benzoic acid] Synonym
- 4,4′-(1,1,1,3,3,3-Hexafluoropropane-2,2-diyl)dibenzoic acid Synonym
- 2,2-Bis(4-carboxylphenyl)-1,1,1,3,3,3-hexafluoropropane Synonym
- 2,2-Bis(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.25 g/mol | CAS Common Chemistry |
| 392.251 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 |
| 4.4937 | RDKit | |
| 4.22 | chempirical lib | |
| Molar Refractivity | 79.69260000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 392.04832812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 392.25 g/mol. Edit any field — others recompute live.
