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Molecule
2-Amino-5-(Trifluoromethyl)Phenol
CAS: 454-82-0 · C7H6F3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 454-82-0
- Molecular Formula
- C7H6F3NO
- Molecular Mass
- 177.13 g/mol
Identifiers
CAS Registry Number
454-82-0
SMILES
Nc1ccc(C(F)(F)F)cc1O
InChI Key
ILZRAAUVZAXXKZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2
Names and Synonyms
- 2-Amino-5-(Trifluoromethyl)Phenol Systematic Name
- Phenol, 2-amino-5-(trifluoromethyl)- Synonym
- m-Cresol, 6-amino-α,α,α-trifluoro- Synonym
- 2-Amino-5-(trifluoromethyl)phenol Synonym
- 2-Hydroxy-4-(trifluoromethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.13 g/mol | CAS Common Chemistry |
| 177.12500000000003 g/mol | RDKit | |
| 177.125 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(N)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO/c8-7(9,10)4-1-2-5(11)6(12)3-4/h1-3,12H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ILZRAAUVZAXXKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | 2-Amino-5-(trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.9932000000000003 | RDKit |
| 1.9932 | RDKit | |
| 1.88 | chempirical lib | |
| Molar Refractivity | 37.521200000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 177.040148472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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40
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 = 177.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO.
