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Picric Acid
CAS: 88-89-1 | C6H3N3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-89-1
Molecular Formula:
C6H3N3O7
Molecular Mass:
229.10 g/mol
Names and Synonyms:
Picric Acid
Phenol, 2,4,6-trinitro-
Picric acid
2,4,6-Trinitrophenol
C.I. 10305
Carbazotic acid
Nitroxanthic acid
Picronitric acid
Trinitrophenol
Melinite
Picral
1-Hydroxy-2,4,6-trinitrobenzene
NSC 36947
NSC 56147
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
Key Properties
Boiling Point
>300 °C
CAS Common Chemistry
Melting Point
122-123 °C
CAS Common Chemistry
Density
1.76 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 | 229.10 g/mol | CAS Common Chemistry |
| 229.10399999999998 g/mol | RDKit | |
| 228.997099436 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.763 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picric_acid | CAS Common Chemistry |
| Boiling Point | >300 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=OXNIZHLAWKMVMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | Picric acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.1167999999999996 | RDKit |
| Molar Refractivity | 48.07 | RDKit |
