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Molecule
4-Fluoro-3-(Trifluoromethyl)Phenol
CAS: 61721-07-1 · C7H4F4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61721-07-1
- Molecular Formula
- C7H4F4O
- Molecular Mass
- 180.10 g/mol
Identifiers
CAS Registry Number
61721-07-1
SMILES
Oc1ccc(F)c(C(F)(F)F)c1
InChI Key
DHPCRFYUUWAGAH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F4O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
Names and Synonyms
- 4-Fluoro-3-(Trifluoromethyl)Phenol Synonym
- Phenol, 4-fluoro-3-(trifluoromethyl)- Synonym
- 4-Fluoro-3-(trifluoromethyl)phenol Synonym
- 4-Fluoro-3-trifluoromethylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.10 g/mol | CAS Common Chemistry |
| 180.1 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(O)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F4O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H | CAS Common Chemistry |
| InChI Key | InChIKey=DHPCRFYUUWAGAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-(trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5501000000000005 | RDKit |
| 2.5501 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 33.0668 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 180.019827628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 180.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F4O.
