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Molecule
4-Hydroxy-7-(Trifluoromethyl)Quinoline
CAS: 322-97-4 · C10H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 322-97-4
- Molecular Formula
- C10H6F3NO
- Molecular Mass
- 213.16 g/mol
Identifiers
CAS Registry Number
322-97-4
SMILES
O=c1cc[nH]c2cc(C(F)(F)F)ccc12
InChI Key
OWPLFJSQLPTCHS-UHFFFAOYSA-N
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15)
Names and Synonyms
- 4-Hydroxy-7-(Trifluoromethyl)Quinoline Systematic Name
- 4-Quinolinol, 7-(trifluoromethyl)- Synonym
- 7-(Trifluoromethyl)-4-quinolinol Synonym
- 7-Trifluoromethyl-4-quinolinol Synonym
- 4-Hydroxy-7-(trifluoromethyl)quinoline Synonym
- 7-Trifluoromethyl-4-hydroxyquinoline Synonym
- NSC 77093 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 267.5 °C | CAS Common Chemistry |
| Molecular Mass | 213.16 g/mol | CAS Common Chemistry |
| 213.15799999999996 g/mol | RDKit | |
| 213.158 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC2=C(O)C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO/c11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15/h1-5H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OWPLFJSQLPTCHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-7-(trifluoromethyl)quinoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.5469 | RDKit |
| Molar Refractivity | 49.570700000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 213.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
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 = 213.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO.
