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Molecule
4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[1,2-Benzenedicarboxylic Acid]
CAS: 3016-76-0 · C19H10F6O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3016-76-0
- Molecular Formula
- C19H10F6O8
- Molecular Mass
- 480.27 g/mol
Identifiers
CAS Registry Number
3016-76-0
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 Key
APXJLYIVOFARRM-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,4′-[2,2,2-Trifluoro-1-(Trifluoromethyl)Ethylidene]Bis[1,2-Benzenedicarboxylic Acid] Synonym
- 1,2-Benzenedicarboxylic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis- Synonym
- Phthalic acid, 4,4′-[trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- Phthalic acid, 4,4′-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]di- Synonym
- 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[1,2-benzenedicarboxylic acid] Synonym
- 2,2-Bis(3,4-dicarboxyphenyl)hexafluoropropane Synonym
- 4,4′-Hexafluoroisopropylidenebis(phthalic acid) Synonym
- 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis(1,2-benzenedicarboxylic dianhydride) Synonym
- 2,2-Bis(3,4-dicarboxyphenyl)perfluoropropane Synonym
- 4,4′-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bis[phthalic acid] Synonym
- 4,4′-(Hexafluoroisopropylidene)diphthalic acid Synonym
- 3,3′,4,4′-(1,1′-Hexafluoroisopropylidenebiphenyl)tetracarboxylic acid Synonym
- 2,2′-Bis(3,4-dicarboxyphenyl)hexafluoropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.27 g/mol | CAS Common Chemistry |
| 480.26900000000006 g/mol | RDKit | |
| 480.269 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 |
| 3.8901 | RDKit | |
| Molar Refractivity | 93.61120000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 480.02798659999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 480.27 g/mol. Edit any field — others recompute live.
