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Molecule
3-(Trifluoromethyl)Phenol
CAS: 98-17-9 · C7H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-17-9
- Molecular Formula
- C7H5F3O
- Molecular Mass
- 162.11 g/mol
Identifiers
CAS Registry Number
98-17-9
SMILES
Oc1cccc(C(F)(F)F)c1
InChI Key
UGEJOEBBMPOJMT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
Names and Synonyms
- 3-(Trifluoromethyl)Phenol Systematic Name
- 3-Hydroxybenzotrifluoride Synonym
- α,α,α-Trifluoro-m-cresol Synonym
- m-α,α,α-Trifluorocresol Synonym
- 5-Trifluoromethylphenol Synonym
- Phenol, 3-(trifluoromethyl)- Synonym
- m-Cresol, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)phenol Synonym
- m-Hydroxybenzotrifluoride Synonym
- m-(Trifluoromethyl)phenol Synonym
- NSC 9884 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.11 g/mol | CAS Common Chemistry |
| 162.10999999999999 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.3458 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=UGEJOEBBMPOJMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.8 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4110000000000005 | RDKit |
| 2.411 | RDKit | |
| 2.24 | chempirical lib | |
| Molar Refractivity | 33.1088 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 162.02924944 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 |
|---|
200 ppm
180
160
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20
0 ppm
| 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 = 162.11 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3O.
