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Molecule
Trinitro-M-Cresol
CAS: 602-99-3 · C7H5N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602-99-3
- Molecular Formula
- C7H5N3O7
- Molecular Mass
- 243.13 g/mol
Identifiers
CAS Registry Number
602-99-3
SMILES
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChI Key
YYGJRRYSYLLCQH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3
Names and Synonyms
- Trinitro-M-Cresol Synonym
- Phenol, 3-methyl-2,4,6-trinitro- Synonym
- m-Cresol, 2,4,6-trinitro- Synonym
- 3-Methyl-2,4,6-trinitrophenol Synonym
- 3-Methylpicric acid Synonym
- Methylpicric acid Synonym
- 2,4,6-Trinitro-3-methylphenol Synonym
- 2,4,6-Trinitro-m-cresol Synonym
- Trinitro-m-cresol Synonym
- Trinitro-m-cresolic acid Synonym
- TNCr Synonym
- 1-Hydroxy-3-methyl-2,4,6-trinitrobenzene Synonym
- NSC 3182 Synonym
- 1-Methyl-3-hydroxy-2,4,6-trinitrobenzene 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 | |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(C1O)N(=O)=O)C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O7/c1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h2,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYGJRRYSYLLCQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109.5 °C | CAS Common Chemistry |
| Name | Trinitro-m-cresol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 149.65 Ų | RDKit |
| 135.13 Ų | chempirical lib | |
| LogP | 1.42522 | RDKit |
| 1.4252 | RDKit | |
| Molar Refractivity | 52.80700000000001 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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| 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.
External Resources
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MW = 243.13 g/mol. Edit any field — others recompute live.
