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4-Tert-Butyl-2-Nitrophenol
CAS: 3279-07-0 | C10H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3279-07-0
Molecular Formula:
C10H13NO3
Molecular Mass:
195.22 g/mol
Names and Synonyms:
4-Tert-Butyl-2-Nitrophenol
Phenol, 4-(1,1-dimethylethyl)-2-nitro-
Phenol, 4-tert-butyl-2-nitro-
4-(1,1-Dimethylethyl)-2-nitrophenol
4-tert-Butyl-2-nitrophenol
2-Nitro-4-tert-butylphenol
NSC 36629
Identifiers:
SMILES:
CC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
Key Properties
Boiling Point
136-138 °C @ Press: 15-16 Torr
CAS Common Chemistry
Melting Point
26.0-26.5 °C
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 | 195.22 g/mol | CAS Common Chemistry |
| 195.21799999999996 g/mol | RDKit | |
| 195.089543276 g/mol | RDKit | |
| Boiling Point | 136-138 °C @ Press: 15-16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHGNADPMUSNTJW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26.0-26.5 °C | CAS Common Chemistry |
| Name | 4-tert-Butyl-2-nitrophenol | 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 |
| LogP | 2.597900000000001 | RDKit |
| Molar Refractivity | 53.461200000000034 | RDKit |
