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Molecule
4-(Trifluoromethyl)Phenol
CAS: 402-45-9 · C7H5F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-45-9
- Molecular Formula
- C7H5F3O
- Molecular Mass
- 162.11 g/mol
Identifiers
CAS Registry Number
402-45-9
SMILES
Oc1ccc(C(F)(F)F)cc1
InChI Key
BAYGVMXZJBFEMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
Names and Synonyms
- 4-(Trifluoromethyl)Phenol Synonym
- Phenol, 4-(trifluoromethyl)- Synonym
- p-Cresol, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethyl)phenol Synonym
- p-Trifluoromethylphenol Synonym
- p-Hydroxybenzotrifluoride Synonym
- α,α,α-Trifluoro-p-cresol Synonym
- α,α,α-Trifluoro-4-cresol Synonym
- 4-Hydroxybenzotrifluoride Synonym
- NSC 88303 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.11 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=BAYGVMXZJBFEMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46 °C | CAS Common Chemistry |
| Name | 4-(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 |
| Boiling Point | 50 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 162.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F3O.
