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Molecule
4-(Trifluoromethoxy)Benzenemethanol
CAS: 1736-74-9 · C8H7F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1736-74-9
- Molecular Formula
- C8H7F3O2
- Molecular Mass
- 192.14 g/mol
Identifiers
CAS Registry Number
1736-74-9
SMILES
OCc1ccc(OC(F)(F)F)cc1
InChI Key
ZLSOZAOCYJDPKX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
Names and Synonyms
- 4-(Trifluoromethoxy)Benzenemethanol Synonym
- Benzenemethanol, 4-(trifluoromethoxy)- Synonym
- Benzyl alcohol, p-(trifluoromethoxy)- Synonym
- 4-(Trifluoromethoxy)benzenemethanol Synonym
- 4-Trifluoromethoxybenzyl alcohol Synonym
- [4-(Trifluoromethoxy)phenyl]methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.14 g/mol | CAS Common Chemistry |
| 192.13599999999997 g/mol | RDKit | |
| 192.136 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLSOZAOCYJDPKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.0774999999999997 | RDKit |
| 2.0775 | RDKit | |
| Molar Refractivity | 39.04780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 192.039814124 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.
External Resources
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MW = 192.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O2.
