Back to Search
2,2,2-Trichloro-1-Phenylethanol
CAS: 2000-43-3 | C8H7Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2000-43-3
Molecular Formula:
C8H7Cl3O
Molecular Mass:
225.50 g/mol
Names and Synonyms:
2,2,2-Trichloro-1-Phenylethanol
Benzenemethanol, α-(trichloromethyl)-
Benzyl alcohol, α-(trichloromethyl)-
α-(Trichloromethyl)benzenemethanol
Efiran 99
Phenyl(trichloromethyl)carbinol
α-(Trichloromethyl)benzyl alcohol
2,2,2-Trichloro-1-phenylethanol
1-Phenyl-2,2,2-trichloroethanol
NSC 2796
1,1,1-Trichloro-2-hydroxy-2-phenylethane
2,2,2-Trichloro-1-phenylethan-1-ol
Identifiers:
SMILES:
OC(c1ccccc1)C(Cl)(Cl)Cl
InChI:
InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
Key Properties
Boiling Point
155-156 °C @ Press: 150 Torr
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
Density
1.46 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 | 225.50 g/mol | CAS Common Chemistry |
| 225.50199999999998 g/mol | RDKit | |
| 223.956247884 g/mol | RDKit | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.464 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 155-156 °C @ Press: 150 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Cl)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H | CAS Common Chemistry |
| InChI Key | InChIKey=ABFRBTDJEKZSRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 2,2,2-Trichloro-1-phenylethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.090200000000001 | RDKit |
| Molar Refractivity | 51.69180000000002 | RDKit |
