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Molecule
2-Chloro-4-(Trifluoromethyl)Benzenemethanol
CAS: 56456-51-0 · C8H6ClF3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56456-51-0
- Molecular Formula
- C8H6ClF3O
- Molecular Mass
- 210.58 g/mol
Identifiers
CAS Registry Number
56456-51-0
SMILES
OCc1ccc(C(F)(F)F)cc1Cl
InChI Key
GMZPPTCATYZORA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6ClF3O/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3,13H,4H2
Names and Synonyms
- 2-Chloro-4-(Trifluoromethyl)Benzenemethanol Synonym
- Benzenemethanol, 2-chloro-4-(trifluoromethyl)- Synonym
- 2-Chloro-4-(trifluoromethyl)benzenemethanol Synonym
- 2-Chloro-4-(trifluoromethyl)benzyl alcohol Synonym
- (2-Chloro-4-(trifluoromethyl)phenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.58 g/mol | CAS Common Chemistry |
| 210.582 g/mol | RDKit | |
| 210.579 g/mol | chempirical lib | |
| 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 |
| 2.8511 | RDKit | |
| Molar Refractivity | 42.37680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 210.005927152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 210.58 g/mol. Edit any field — others recompute live.
