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Molecule
3-(Trifluoromethyl)Benzenepropanol
CAS: 78573-45-2 · C10H11F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78573-45-2
- Molecular Formula
- C10H11F3O
- Molecular Mass
- 204.19 g/mol
Identifiers
CAS Registry Number
78573-45-2
SMILES
OCCCc1cccc(C(F)(F)F)c1
InChI Key
QWXKQVIMGVVIBX-UHFFFAOYSA-N
InChI
InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
Names and Synonyms
- 3-(Trifluoromethyl)Benzenepropanol Systematic Name
- Benzenepropanol, 3-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)benzenepropanol Synonym
- 3-[3-(Trifluoromethyl)phenyl]propan-1-ol Synonym
- 3-(3′-Trifluoromethylphenyl)propan-1-ol Synonym
- 3-[3-(Trifluoromethyl)phenyl]propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.19 g/mol | CAS Common Chemistry |
| 204.19099999999995 g/mol | RDKit | |
| 204.191 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QWXKQVIMGVVIBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.630300000000001 | RDKit |
| 2.6303 | RDKit | |
| Molar Refractivity | 46.85080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 204.076199632 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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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 = 204.19 g/mol. Edit any field — others recompute live.
