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Picramic Acid
CAS: 96-91-3 | C6H5N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-91-3
Molecular Formula:
C6H5N3O5
Molecular Mass:
199.12 g/mol
Names and Synonyms:
Picramic Acid
1-Hydroxy-2-amino-4,6-dinitrobenzene
NSC 36939
Phenol, 2-amino-4,6-dinitro-
2-Amino-4,6-dinitrophenol
C.I. Oxidation Base 21
4,6-Dinitro-2-aminophenol
Fourrine 4R
Fourrine 93
Furro 4R
Picramic acid
Zoba 4R
2,4-Dinitro-6-aminophenol
6-Amino-2,4-dinitrophenol
1-Amino-2-hydroxy-3,5-dinitrobenzene
1-Amino-3,5-dinitro-2-hydroxybenzene
NSC 4861
Identifiers:
SMILES:
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2
Key Properties
Melting Point
169 °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 | 199.12 g/mol | CAS Common Chemistry |
| 199.12199999999999 g/mol | RDKit | |
| 199.02292026 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picramic_acid | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QXYMVUZOGFVPGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | Picramic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.53 Ų | RDKit |
| LogP | 0.7908 | RDKit |
| Molar Refractivity | 45.828 | RDKit |
