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Molecule
Chloropicrin
CAS: 76-06-2 · CCl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-06-2
- Molecular Formula
- CCl3NO2
- Molecular Mass
- 164.38 g/mol
Identifiers
CAS Registry Number
76-06-2
SMILES
O=[N+]([O-])C(Cl)(Cl)Cl
InChI Key
LFHISGNCFUNFFM-UHFFFAOYSA-N
InChI
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
Names and Synonyms
- Chloropicrin Common Name
- Methane, trichloronitro- Synonym
- Trichloronitromethane Synonym
- G 25 Synonym
- Acquinite Synonym
- Larvacide Synonym
- Microlysin Synonym
- Nitrochloroform Synonym
- Nitrotrichloromethane Synonym
- Picfume Synonym
- PS Synonym
- Chloropicrin Synonym
- Chlorpicrin Synonym
- NSC 8743 Synonym
- Quasar Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.38 g/mol | CAS Common Chemistry |
| 164.37500000000003 g/mol | RDKit | |
| 164.375 g/mol | RDKit | |
| 164.366 g/mol | chempirical lib | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.6558 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloropicrin | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 | CAS Common Chemistry |
| InChI Key | InChIKey=LFHISGNCFUNFFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -64 °C | CAS Common Chemistry |
| Name | Chloropicrin | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.5908 | RDKit |
| Molar Refractivity | 27.284399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 162.89946128 g/mol | RDKit |
| Boiling Point | 112 °C @ 757 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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20
0 ppm
| 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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Quick conversion
MW = 164.38 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
