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Molecule
1,2-Bis(Dichloromethyl)Benzene
CAS: 25641-99-0 · C8H6Cl4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25641-99-0
- Molecular Formula
- C8H6Cl4
- Molecular Mass
- 243.95 g/mol
Identifiers
CAS Registry Number
25641-99-0
SMILES
ClC(Cl)c1ccccc1C(Cl)Cl
InChI Key
UFJYKWQUTDGGPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6Cl4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H
Names and Synonyms
- 1,2-Bis(Dichloromethyl)Benzene Synonym
- Benzene, 1,2-bis(dichloromethyl)- Synonym
- o-Xylene, α,α,α′,α′-tetrachloro- Synonym
- 1,2-Bis(dichloromethyl)benzene Synonym
- α,α,α′,α′-Tetrachloro-o-xylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.95 g/mol | CAS Common Chemistry |
| 243.948 g/mol | RDKit | |
| 243.936 g/mol | chempirical lib | |
| Canonical SMILES | ClC(Cl)C=1C=CC=CC1C(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Cl4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=UFJYKWQUTDGGPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 1,2-Bis(dichloromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.639000000000001 | RDKit |
| 4.639 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 55.33600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 241.922360912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
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.
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MW = 243.95 g/mol. Edit any field — others recompute live.
