Back to Search
Rosephenone
CAS: 90-17-5 | C10H9Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-17-5
Molecular Formula:
C10H9Cl3O2
Molecular Mass:
267.54 g/mol
Names and Synonyms:
Rosephenone
Benzenemethanol, α-(trichloromethyl)-, 1-acetate
Benzyl alcohol, α-(trichloromethyl)-, acetate
Benzenemethanol, α-(trichloromethyl)-, acetate
Rosacetol
(Trichloromethyl)phenylcarbinyl acetate
Rosetone
(±)-α-(Trichloromethyl)benzyl acetate
Rosone
α-(Trichloromethyl)benzyl acetate
Rosephenone
2,2,2-Trichloro-1-phenylethyl acetate
NSC 165582
2-Acetoxy-1,1,1-trichloro-2-phenylethane
Crystal rose
Rosacetate
Rosinol Cryst
Identifiers:
SMILES:
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChI:
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
Key Properties
Melting Point
89 °C
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 | 267.54 g/mol | CAS Common Chemistry |
| 267.539 g/mol | RDKit | |
| 265.966812568 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C=1C=CC=CC1)C(Cl)(Cl)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JKRWZLOCPLZZEI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | Rosephenone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6610000000000023 | RDKit |
| Molar Refractivity | 61.23900000000003 | RDKit |
