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Molecule
2,6-Di-Tert-Butyl-4-Nitrophenol
CAS: 728-40-5 · C14H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 728-40-5
- Molecular Formula
- C14H21NO3
- Molecular Mass
- 251.33 g/mol
Identifiers
CAS Registry Number
728-40-5
SMILES
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChI Key
FCGKUUOTWLWJHE-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
Names and Synonyms
- 2,6-Di-Tert-Butyl-4-Nitrophenol Synonym
- Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro- Synonym
- Phenol, 2,6-di-tert-butyl-4-nitro- Synonym
- 2,6-Bis(1,1-dimethylethyl)-4-nitrophenol Synonym
- BAY 28589 Synonym
- 2,6-Di-tert-butyl-4-nitrophenol Synonym
- Bayer 28589 Synonym
- 4-Nitro-2,6-di-tert-butylphenol Synonym
- 4-Nitro-2,6-bis-(1,1-dimethylethyl)phenol Synonym
- NSC 81682 Synonym
- 2,6-Ditert-butyl-4-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.33 g/mol | CAS Common Chemistry |
| 251.32599999999996 g/mol | RDKit | |
| 251.326 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCGKUUOTWLWJHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.5 °C (decomp) | CAS Common Chemistry |
| Name | 2,6-Di-tert-butyl-4-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.8954000000000035 | RDKit |
| 3.8954 | RDKit | |
| Molar Refractivity | 72.16120000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 251.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 251.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H21NO3.
