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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
Names and Synonyms:
2,6-Di-Tert-Butyl-4-Nitrophenol
Phenol, 2,6-bis(1,1-dimethylethyl)-4-nitro-
Phenol, 2,6-di-tert-butyl-4-nitro-
2,6-Bis(1,1-dimethylethyl)-4-nitrophenol
BAY 28589
2,6-Di-tert-butyl-4-nitrophenol
Bayer 28589
4-Nitro-2,6-di-tert-butylphenol
4-Nitro-2,6-bis-(1,1-dimethylethyl)phenol
NSC 81682
2,6-Ditert-butyl-4-nitrophenol
Identifiers:
SMILES:
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
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
Key Properties
Melting Point
157.5 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.33 g/mol | CAS Common Chemistry |
| 251.32599999999996 g/mol | RDKit | |
| 251.152143532 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 |
| LogP | 3.8954000000000035 | RDKit |
| Molar Refractivity | 72.16120000000004 | RDKit |
