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Molecule
2,5-Bis(2,2,2-Trifluoroethoxy)Benzoic Acid
CAS: 35480-52-5 · C11H8F6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35480-52-5
- Molecular Formula
- C11H8F6O4
- Molecular Mass
- 318.17 g/mol
Identifiers
CAS Registry Number
35480-52-5
SMILES
O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChI Key
YPGYLCZBZKRYQJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
Names and Synonyms
- 2,5-Bis(2,2,2-Trifluoroethoxy)Benzoic Acid Synonym
- Benzoic acid, 2,5-bis(2,2,2-trifluoroethoxy)- Synonym
- 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.17 g/mol | CAS Common Chemistry |
| 318.1689999999999 g/mol | RDKit | |
| 318.169 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YPGYLCZBZKRYQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 3.2670000000000012 | RDKit |
| 3.267 | RDKit | |
| 3.49 | chempirical lib | |
| Molar Refractivity | 56.50130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 318.032678056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 318.17 g/mol. Edit any field — others recompute live.
