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Dinoseb
CAS: 88-85-7 | C10H12N2O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
88-85-7
Molecular Formula:
C10H12N2O5
Molecular Mass:
240.21 g/mol
Names and Synonyms:
Dinoseb
Phenol, 2-(1-methylpropyl)-4,6-dinitro-
Phenol, 2-sec-butyl-4,6-dinitro-
2-(1-Methylpropyl)-4,6-dinitrophenol
BNP 30
DN 289
Butaphene
2-sec-Butyl-4,6-dinitrophenol
Chemox P.E.
4,6-Dinitro-2-(1-methyl-n-propyl)phenol
Dinoseb
DNOSBP
DNSBP
Dow General
4,6-Dinitro-2-sec-butylphenol
4,6-Dinitro-o-sec-butylphenol
BNP 20
Dibutox
DNBP
Liro DNBP
2,4-Dinitro-6-sec-butylphenol
DBNF
WSX 8365
2,4-Dinitro-6-(1-methylpropyl)phenol
Dytop
Laseb
Aatox
Hivertox
Ladob
Desicoil
6-sec-Butyl-2,4-dinitrophenol
Butaphen
Premerge
Blaartox
4,6-Dinitro-2-(2-butyl)phenol
Dibutox 20CE
NSC 202753
Super Kabrol
Identifiers:
SMILES:
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3
Key Properties
Boiling Point
332 °C
CAS Common Chemistry
Melting Point
38-42 °C
CAS Common Chemistry
Density
1.26 g/cm³
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 | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.2647 g/cm3 @ Temp: 45 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dinoseb | CAS Common Chemistry |
| Boiling Point | 332 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)C(C)CC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OWZPCEFYPSAJFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-42 °C | CAS Common Chemistry |
| Name | Dinoseb | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.51 Ų | RDKit |
| LogP | 2.7221000000000015 | RDKit |
| Molar Refractivity | 60.12160000000003 | RDKit |
