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Molecule
Rosephenone
CAS: 90-17-5 · C10H9Cl3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-17-5
- Molecular Formula
- C10H9Cl3O2
- Molecular Mass
- 267.54 g/mol
Identifiers
CAS Registry Number
90-17-5
SMILES
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
InChI Key
JKRWZLOCPLZZEI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3
Names and Synonyms
- Rosephenone Synonym
- Benzenemethanol, α-(trichloromethyl)-, 1-acetate Synonym
- Benzyl alcohol, α-(trichloromethyl)-, acetate Synonym
- Benzenemethanol, α-(trichloromethyl)-, acetate Synonym
- Rosacetol Synonym
- (Trichloromethyl)phenylcarbinyl acetate Synonym
- Rosetone Synonym
- (±)-α-(Trichloromethyl)benzyl acetate Synonym
- Rosone Synonym
- α-(Trichloromethyl)benzyl acetate Synonym
- Rosephenone Synonym
- 2,2,2-Trichloro-1-phenylethyl acetate Synonym
- NSC 165582 Synonym
- 2-Acetoxy-1,1,1-trichloro-2-phenylethane Synonym
- Crystal rose Synonym
- Rosacetate Synonym
- Rosinol Cryst Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.54 g/mol | CAS Common Chemistry |
| 267.539 g/mol | RDKit | |
| 267.53 g/mol | chempirical lib | |
| 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 |
| 3.661 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 61.23900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 265.966812568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 267.54 g/mol. Edit any field — others recompute live.
