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Trinitroanisole
CAS: 606-35-9 | C7H5N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
606-35-9
Molecular Formula:
C7H5N3O7
Molecular Mass:
243.13 g/mol
Names and Synonyms:
Trinitroanisole
Benzene, 2-methoxy-1,3,5-trinitro-
Anisole, 2,4,6-trinitro-
2-Methoxy-1,3,5-trinitrobenzene
2,4,6-Trinitroanisole
Methyl picrate
1-Methoxy-2,4,6-trinitrobenzene
NSC 36950
Trinitroanisol
TNA
Identifiers:
SMILES:
COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3
Key Properties
Melting Point
69 °C
CAS Common Chemistry
Density
1.61 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 | 243.13 g/mol | CAS Common Chemistry |
| 243.13099999999997 g/mol | RDKit | |
| 243.0127495 g/mol | RDKit | |
| Density | 1.61 g/cm³ | CAS Common Chemistry |
| 1.610 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trinitroanisole | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(OC)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O7/c1-17-7-5(9(13)14)2-4(8(11)12)3-6(7)10(15)16/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FMXDVBRYDYFVGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | 2,4,6-Trinitroanisole | CAS Common Chemistry |
| Trinitroanisole | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 138.65 Ų | RDKit |
| LogP | 1.4197999999999997 | RDKit |
| Molar Refractivity | 52.95720000000001 | RDKit |
