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Molecule
1,2-Dichloro-4-(Trichloromethyl)Benzene
CAS: 13014-24-9 · C7H3Cl5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13014-24-9
- Molecular Formula
- C7H3Cl5
- Molecular Mass
- 264.37 g/mol
Identifiers
CAS Registry Number
13014-24-9
SMILES
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
InChI Key
ATYLRBXENHNROH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
Names and Synonyms
- 1,2-Dichloro-4-(Trichloromethyl)Benzene Synonym
- 3,4-Dichlorotrichloromethylbenzene Synonym
- Benzene, 1,2-dichloro-4-(trichloromethyl)- Synonym
- Toluene, α,α,α,3,4-pentachloro- Synonym
- 1,2-Dichloro-4-(trichloromethyl)benzene Synonym
- 3,4-Dichlorophenyltrichloromethane Synonym
- α,α,α,3,4-Pentachlorotoluene Synonym
- 3,4-Dichlorobenzotrichloride Synonym
- 3,4-α,α,α-Pentachlorotoluene Synonym
- NSC 163901 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.37 g/mol | CAS Common Chemistry |
| 264.366 g/mol | RDKit | |
| 264.351 g/mol | chempirical lib | |
| Boiling Point | 283.1 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C(Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ATYLRBXENHNROH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25.8 °C | CAS Common Chemistry |
| Name | 1,2-Dichloro-4-(trichloromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.8201 | RDKit |
| 4.49 | chempirical lib | |
| Molar Refractivity | 55.69900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 261.867738496 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 = 264.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl5.
