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Molecule
1,3,5-Tris(1,1-Dimethylethyl)-2-Nitrobenzene
CAS: 4074-25-3 · C18H29NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4074-25-3
- Molecular Formula
- C18H29NO2
- Molecular Mass
- 291.44 g/mol
Identifiers
CAS Registry Number
4074-25-3
SMILES
CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])c(C(C)(C)C)c1
InChI Key
IMDZOFHRUMJNQR-UHFFFAOYSA-N
InChI
InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3
Names and Synonyms
- 1,3,5-Tris(1,1-Dimethylethyl)-2-Nitrobenzene Systematic Name
- Benzene, 1,3,5-tris(1,1-dimethylethyl)-2-nitro- Synonym
- Benzene, 1,3,5-tri-tert-butyl-2-nitro- Synonym
- 1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene Synonym
- 1,3,5-Tri-tert-butyl-2-nitrobenzene Synonym
- 2,4,6-Tri-tert-butyl-1-nitrobenzene Synonym
- 2,4,6-Tri-tert-butylnitrobenzene Synonym
- 1,3,5-Tritert-butyl-2-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.44 g/mol | CAS Common Chemistry |
| 291.435 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C(=CC(=CC1C(C)(C)C)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H29NO2/c1-16(2,3)12-10-13(17(4,5)6)15(19(20)21)14(11-12)18(7,8)9/h10-11H,1-9H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMDZOFHRUMJNQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,3,5-Tris(1,1-dimethylethyl)-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 5.4873000000000065 | RDKit |
| 5.4873 | RDKit | |
| Molar Refractivity | 89.19640000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 291.21982916800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 291.44 g/mol. Edit any field — others recompute live.
