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Molecule
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
Identifiers
CAS Registry Number
606-35-9
SMILES
COc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
FMXDVBRYDYFVGS-UHFFFAOYSA-N
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
Names and Synonyms
- Trinitroanisole Synonym
- Benzene, 2-methoxy-1,3,5-trinitro- Synonym
- Anisole, 2,4,6-trinitro- Synonym
- 2-Methoxy-1,3,5-trinitrobenzene Synonym
- 2,4,6-Trinitroanisole Synonym
- Methyl picrate Synonym
- 1-Methoxy-2,4,6-trinitrobenzene Synonym
- NSC 36950 Synonym
- Trinitroanisol Synonym
- TNA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.13 g/mol | CAS Common Chemistry |
| 243.13099999999997 g/mol | RDKit | |
| 243.131 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 |
| 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 |
| 1.4198 | RDKit | |
| Molar Refractivity | 52.95720000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 243.0127495 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 243.13 g/mol; density = 1.610 g/mL. Edit any field — others recompute live.
