Back to Search
Molecule
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
Identifiers
CAS Registry Number
2000-43-3
SMILES
OC(c1ccccc1)C(Cl)(Cl)Cl
InChI Key
ABFRBTDJEKZSRM-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
Names and Synonyms
- 2,2,2-Trichloro-1-Phenylethanol Systematic Name
- Benzenemethanol, α-(trichloromethyl)- Synonym
- Benzyl alcohol, α-(trichloromethyl)- Synonym
- α-(Trichloromethyl)benzenemethanol Synonym
- Efiran 99 Synonym
- Phenyl(trichloromethyl)carbinol Synonym
- α-(Trichloromethyl)benzyl alcohol Synonym
- 2,2,2-Trichloro-1-phenylethanol Synonym
- 1-Phenyl-2,2,2-trichloroethanol Synonym
- NSC 2796 Synonym
- 1,1,1-Trichloro-2-hydroxy-2-phenylethane Synonym
- 2,2,2-Trichloro-1-phenylethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.50 g/mol | CAS Common Chemistry |
| 225.50199999999998 g/mol | RDKit | |
| 225.502 g/mol | RDKit | |
| 225.493 g/mol | chempirical lib | |
| Density | 1.46 g/cm³ | CAS Common Chemistry |
| 1.464 g/cm3 @ 20 °C | 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 |
| 3.0902 | RDKit | |
| Molar Refractivity | 51.69180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 223.956247884 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 150 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 225.50 g/mol; density = 1.460 g/mL. Edit any field — others recompute live.
