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(Αr)-Α-Methyl-3,5-Bis(Trifluoromethyl)Benzenemethanol
CAS: 127852-28-2 | C10H8F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127852-28-2
Molecular Formula:
C10H8F6O
Molecular Mass:
258.16 g/mol
Names and Synonyms:
(Αr)-Α-Methyl-3,5-Bis(Trifluoromethyl)Benzenemethanol
Benzenemethanol, α-methyl-3,5-bis(trifluoromethyl)-, (αR)-
Benzenemethanol, α-methyl-3,5-bis(trifluoromethyl)-, (R)-
(αR)-α-Methyl-3,5-bis(trifluoromethyl)benzenemethanol
(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
(1R)-1-[3,5-Bis(Trifluoromethyl)phenyl]ethanol
(+)-(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol
(R)-(+)-1-(3,5-Bis(trifluoromethyl)phenyl)ethanol
(R)-[3,5-Bis(trifluoromethyl)phenyl]ethanol
(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol
Identifiers:
SMILES:
C[C@@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI:
InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1
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 | 258.16 g/mol | CAS Common Chemistry |
| 258.16099999999994 g/mol | RDKit | |
| 258.047934196 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5,17H,1H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MMSCIQKQJVBPIR-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | (αR)-α-Methyl-3,5-bis(trifluoromethyl)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.7775000000000007 | RDKit |
| Molar Refractivity | 47.07980000000001 | RDKit |
