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Molecule
(Αs)-Α-Methyl-3,5-Bis(Trifluoromethyl)Benzenemethanol
CAS: 225920-05-8 · C10H8F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 225920-05-8
- Molecular Formula
- C10H8F6O
- Molecular Mass
- 258.16 g/mol
Identifiers
CAS Registry Number
225920-05-8
SMILES
C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
MMSCIQKQJVBPIR-YFKPBYRVSA-N
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-/m0/s1
Names and Synonyms
- (Αs)-Α-Methyl-3,5-Bis(Trifluoromethyl)Benzenemethanol Systematic Name
- Benzenemethanol, α-methyl-3,5-bis(trifluoromethyl)-, (αS)- Synonym
- (1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol Synonym
- (1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol Synonym
- (S)-3,5-Bis (trifluoromethyl) phenethyl alcohol Synonym
- (1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethan-1-ol Synonym
- (αS)-α-Methyl-3,5-bis(trifluoromethyl)benzenemethanol Synonym
- (S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethanol Synonym
- (S)-3′,5′-Bis(trifluoromethyl)-1-phenethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.16 g/mol | CAS Common Chemistry |
| 258.16099999999994 g/mol | RDKit | |
| 258.161 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MMSCIQKQJVBPIR-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (αS)-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 |
| 3.7775 | RDKit | |
| Molar Refractivity | 47.07980000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 258.047934196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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20
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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 = 258.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8F6O.
