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Molecule
O-Chlorobenzotrichloride
CAS: 2136-89-2 · C7H4Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2136-89-2
- Molecular Formula
- C7H4Cl4
- Molecular Mass
- 229.92 g/mol
Identifiers
CAS Registry Number
2136-89-2
SMILES
Clc1ccccc1C(Cl)(Cl)Cl
InChI Key
MFHPYLFZSCSNST-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H
Names and Synonyms
- O-Chlorobenzotrichloride Synonym
- Benzene, 1-chloro-2-(trichloromethyl)- Synonym
- Toluene, o,α,α,α-tetrachloro- Synonym
- 1-Chloro-2-(trichloromethyl)benzene Synonym
- o-Chlorophenyltrichloromethane Synonym
- o-Chlorobenzotrichloride Synonym
- 2-Chlorobenzotrichloride Synonym
- o-Chlorobenzylidyne chloride Synonym
- α,α,α,2-Tetrachlorotoluene Synonym
- NSC 59736 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.92 g/mol | CAS Common Chemistry |
| 229.921 g/mol | RDKit | |
| 229.909 g/mol | chempirical lib | |
| Boiling Point | 264.3 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MFHPYLFZSCSNST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29.4 °C | CAS Common Chemistry |
| Name | o-Chlorobenzotrichloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.1667000000000005 | RDKit |
| 4.1667 | RDKit | |
| 3.93 | chempirical lib | |
| Molar Refractivity | 50.689000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 227.906710848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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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MW = 229.92 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl4.
