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Α,Α-Bis(Trifluoromethyl)Benzenemethanol
CAS: 718-64-9 | C9H6F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
718-64-9
Molecular Formula:
C9H6F6O
Molecular Mass:
244.13 g/mol
Names and Synonyms:
Α,Α-Bis(Trifluoromethyl)Benzenemethanol
Benzenemethanol, α,α-bis(trifluoromethyl)-
Benzyl alcohol, α,α-bis(trifluoromethyl)-
α,α-Bis(trifluoromethyl)benzenemethanol
Hexafluoro-2-phenyl-2-propanol
1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol
Bis(trifluoromethyl)phenylcarbinol
(2-Hydroxyhexafluoro-2-propyl)benzene
Bis(trifluoromethyl)benzyl alcohol
1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)benzene
Hexafluoro-2-phenylisopropanol
1-Phenyl-2,2,2-trifluoro-1-trifluoromethylethanol
α,α-Bis(trifluoromethyl)benzyl alcohol
2-Phenyl-1,1,1,3,3,3-hexafluoropropan-2-ol
Identifiers:
SMILES:
OC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
Key Properties
Boiling Point
160 °C
CAS Common Chemistry
Density
1.45 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.13 g/mol | CAS Common Chemistry |
| 244.1339999999999 g/mol | RDKit | |
| 244.032284132 g/mol | RDKit | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4510 g/cm3 @ Temp: 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 |
| Molar Refractivity | 42.448800000000006 | RDKit |
