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Dinoterb
CAS: 1420-07-1 | C10H12N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1420-07-1
Molecular Formula:
C10H12N2O5
Molecular Mass:
240.21 g/mol
Names and Synonyms:
Dinoterb
Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-
Phenol, 2-tert-butyl-4,6-dinitro-
2-(1,1-Dimethylethyl)-4,6-dinitrophenol
2-tert-Butyl-4,6-dinitrophenol
Dinoterb
Dinoterbe
Stirpan Forte
2,4-Dinitro-6-tert-butylphenol
Veraline Creme
DNTBP
4,6-Dinitro-2-tert-butylphenol
Herbogil
NSC 166496
Identifiers:
SMILES:
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
Key Properties
Melting Point
125.5-126.5 °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 | 240.21 g/mol | CAS Common Chemistry |
| 240.21499999999997 g/mol | RDKit | |
| 240.074621484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dinoterb | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C(C)(C)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IIPZYDQGBIWLBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125.5-126.5 °C | CAS Common Chemistry |
| Name | Dinoterb | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51 Ų | RDKit |
| LogP | 2.5061000000000013 | RDKit |
| Molar Refractivity | 60.11560000000003 | RDKit |
