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Molecule
4-Tert-Butyl-2-Nitrophenol
CAS: 3279-07-0 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3279-07-0
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
3279-07-0
SMILES
CC(C)(C)c1ccc(O)c([N+](=O)[O-])c1
InChI Key
IHGNADPMUSNTJW-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3
Names and Synonyms
- 4-Tert-Butyl-2-Nitrophenol Systematic Name
- Phenol, 4-(1,1-dimethylethyl)-2-nitro- Synonym
- Phenol, 4-tert-butyl-2-nitro- Synonym
- 4-(1,1-Dimethylethyl)-2-nitrophenol Synonym
- 4-tert-Butyl-2-nitrophenol Synonym
- 2-Nitro-4-tert-butylphenol Synonym
- NSC 36629 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.21799999999996 g/mol | RDKit | |
| 195.218 g/mol | RDKit | |
| 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 |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.597900000000001 | RDKit |
| 2.5979 | RDKit | |
| Molar Refractivity | 53.461200000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 195.089543276 g/mol | RDKit |
| Boiling Point | 136-138 °C @ 15-16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
