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Molecule
3,5-Bis(Trifluoromethyl)Benzenemethanol
CAS: 32707-89-4 · C9H6F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32707-89-4
- Molecular Formula
- C9H6F6O
- Molecular Mass
- 244.13 g/mol
Identifiers
CAS Registry Number
32707-89-4
SMILES
OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
BJTWPJOGDWRYDD-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzenemethanol Systematic Name
- Benzenemethanol, 3,5-bis(trifluoromethyl)- Synonym
- Benzyl alcohol, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzenemethanol Synonym
- 3,5-Bis(trifluoromethyl)benzyl alcohol Synonym
- [3,5-Bis(trifluoromethyl)phenyl]methanol Synonym
- [3,5-Di(trifluoromethyl)phenyl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.13 g/mol | CAS Common Chemistry |
| 244.134 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3,16H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BJTWPJOGDWRYDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.216500000000001 | RDKit |
| 3.2165 | RDKit | |
| Molar Refractivity | 42.36880000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 244.032284132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 244.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F6O.
