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Molecule
Α,Α-Bis(Trifluoromethyl)Benzenemethanol
CAS: 718-64-9 · C9H6F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 718-64-9
- Molecular Formula
- C9H6F6O
- Molecular Mass
- 244.13 g/mol
Identifiers
CAS Registry Number
718-64-9
SMILES
OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChI Key
IZPIZCAYJQCTNG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
Names and Synonyms
- Α,Α-Bis(Trifluoromethyl)Benzenemethanol Systematic Name
- Benzenemethanol, α,α-bis(trifluoromethyl)- Synonym
- Benzyl alcohol, α,α-bis(trifluoromethyl)- Synonym
- α,α-Bis(trifluoromethyl)benzenemethanol Synonym
- Hexafluoro-2-phenyl-2-propanol Synonym
- 1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol Synonym
- Bis(trifluoromethyl)phenylcarbinol Synonym
- (2-Hydroxyhexafluoro-2-propyl)benzene Synonym
- Bis(trifluoromethyl)benzyl alcohol Synonym
- 1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)benzene Synonym
- Hexafluoro-2-phenylisopropanol Synonym
- 1-Phenyl-2,2,2-trifluoro-1-trifluoromethylethanol Synonym
- α,α-Bis(trifluoromethyl)benzyl alcohol Synonym
- 2-Phenyl-1,1,1,3,3,3-hexafluoropropan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.13 g/mol | CAS Common Chemistry |
| 244.1339999999999 g/mol | RDKit | |
| 244.134 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4510 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)(C=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H | CAS Common Chemistry |
| InChI Key | InChIKey=IZPIZCAYJQCTNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α,α-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 | 2.998800000000001 | RDKit |
| 2.9988 | RDKit | |
| Molar Refractivity | 42.448800000000006 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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| 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 = 244.13 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6F6O.
