Back to Search
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
Names and Synonyms:
Trinitro-M-Cresol
Phenol, 3-methyl-2,4,6-trinitro-
m-Cresol, 2,4,6-trinitro-
3-Methyl-2,4,6-trinitrophenol
3-Methylpicric acid
Methylpicric acid
2,4,6-Trinitro-3-methylphenol
2,4,6-Trinitro-m-cresol
Trinitro-m-cresol
Trinitro-m-cresolic acid
TNCr
1-Hydroxy-3-methyl-2,4,6-trinitrobenzene
NSC 3182
1-Methyl-3-hydroxy-2,4,6-trinitrobenzene
Identifiers:
SMILES:
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
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
Key Properties
Melting Point
109.5 °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 | 243.13 g/mol | CAS Common Chemistry |
| 243.13099999999997 g/mol | RDKit | |
| 243.0127495 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 |
| LogP | 1.42522 | RDKit |
| Molar Refractivity | 52.80700000000001 | RDKit |
