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Molecule
Picryl Chloride
CAS: 88-88-0 · C6H2ClN3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88-88-0
- Molecular Formula
- C6H2ClN3O6
- Molecular Mass
- 247.55 g/mol
Identifiers
CAS Registry Number
88-88-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChI Key
HJRJRUMKQCMYDL-UHFFFAOYSA-N
InChI
InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
Names and Synonyms
- Picryl Chloride Common Name
- Benzene, 2-chloro-1,3,5-trinitro- Synonym
- 2-Chloro-1,3,5-trinitrobenzene Synonym
- Picryl chloride Synonym
- 2,4,6-Trinitro-1-chlorobenzene Synonym
- 2,4,6-Trinitrochlorobenzene Synonym
- 1-Chloro-2,4,6-trinitrobenzene Synonym
- NSC 106297 Synonym
- NSC 1872 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.55 g/mol | CAS Common Chemistry |
| 247.54999999999998 g/mol | RDKit | |
| 247.547 g/mol | chempirical lib | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.797 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picryl_chloride | CAS Common Chemistry |
| Boiling Point | 375 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HJRJRUMKQCMYDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | Picryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.42000000000002 Ų | RDKit |
| 129.42 Ų | RDKit | |
| LogP | 2.0645999999999995 | RDKit |
| 2.0646 | RDKit | |
| Molar Refractivity | 51.4152 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.963212464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 247.55 g/mol; density = 1.800 g/mL. Edit any field — others recompute live.
