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2-Chloro-4-(Trifluoromethyl)Benzenemethanol
CAS: 56456-51-0 | C8H6ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56456-51-0
Molecular Formula:
C8H6ClF3O
Molecular Mass:
210.58 g/mol
Names and Synonyms:
2-Chloro-4-(Trifluoromethyl)Benzenemethanol
Benzenemethanol, 2-chloro-4-(trifluoromethyl)-
2-Chloro-4-(trifluoromethyl)benzenemethanol
2-Chloro-4-(trifluoromethyl)benzyl alcohol
(2-Chloro-4-(trifluoromethyl)phenyl)methanol
Identifiers:
SMILES:
OCc1ccc(C(F)(F)F)cc1Cl
InChI:
InChI=1S/C8H6ClF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3,13H,4H2
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 | 210.58 g/mol | CAS Common Chemistry |
| 210.582 g/mol | RDKit | |
| 210.005927152 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C(Cl)=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H6ClF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3,13H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMZPPTCATYZORA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4-(trifluoromethyl)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.8511000000000006 | RDKit |
| Molar Refractivity | 42.37680000000002 | RDKit |
