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Molecule
2-Nitro-4-(Trifluoromethyl)Phenol
CAS: 400-99-7 · C7H4F3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 400-99-7
- Molecular Formula
- C7H4F3NO3
- Molecular Mass
- 207.11 g/mol
Identifiers
CAS Registry Number
400-99-7
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)ccc1O
InChI Key
XZEDEVRSUANQEM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
Names and Synonyms
- 2-Nitro-4-(Trifluoromethyl)Phenol Synonym
- Phenol, 2-nitro-4-(trifluoromethyl)- Synonym
- p-Cresol, α,α,α-trifluoro-2-nitro- Synonym
- 2-Nitro-4-(trifluoromethyl)phenol Synonym
- o-Nitro-p-(trifluoromethyl)phenol Synonym
- 4-(Trifluoromethyl)-2-nitrophenol Synonym
- 4-Hydroxy-3-nitrobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.11 g/mol | CAS Common Chemistry |
| 207.107 g/mol | RDKit | |
| Boiling Point | 92-94 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO3/c8-7(9,10)4-1-2-6(12)5(3-4)11(13)14/h1-3,12H | CAS Common Chemistry |
| InChI Key | InChIKey=XZEDEVRSUANQEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.3192 | RDKit |
| Molar Refractivity | 39.76320000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 207.014327648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 207.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO3.
