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Molecule
1-(Dichloromethyl)-2-(Trichloromethyl)Benzene
CAS: 2741-57-3 · C8H5Cl5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2741-57-3
- Molecular Formula
- C8H5Cl5
- Molecular Mass
- 278.39 g/mol
Identifiers
CAS Registry Number
2741-57-3
SMILES
ClC(Cl)c1ccccc1C(Cl)(Cl)Cl
InChI Key
UXMNSLMVCBBGCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl5/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H
Names and Synonyms
- 1-(Dichloromethyl)-2-(Trichloromethyl)Benzene Systematic Name
- Benzene, 1-(dichloromethyl)-2-(trichloromethyl)- Synonym
- o-Xylene, α,α,α,α′,α′-pentachloro- Synonym
- 1-(Dichloromethyl)-2-(trichloromethyl)benzene Synonym
- α,α,α,α′,α′-Pentachloro-o-xylene Synonym
- NSC 155825 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.39 g/mol | CAS Common Chemistry |
| 278.39300000000003 g/mol | RDKit | |
| 278.393 g/mol | RDKit | |
| 278.378 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)C=1C=CC=CC1C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl5/c9-7(10)5-3-1-2-4-6(5)8(11,12)13/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=UXMNSLMVCBBGCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | 1-(Dichloromethyl)-2-(trichloromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.989500000000001 | RDKit |
| 4.9895 | RDKit | |
| 4.88 | chempirical lib | |
| Molar Refractivity | 60.12600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 275.88338856 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 278.39 g/mol. Edit any field — others recompute live.
