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Molecule
1,2-Dibromo-1,1-Dichloroethane
CAS: 75-81-0 · C2H2Br2Cl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-81-0
- Molecular Formula
- C2H2Br2Cl2
- Molecular Mass
- 256.75 g/mol
Identifiers
CAS Registry Number
75-81-0
SMILES
ClC(Cl)(Br)CBr
InChI Key
FIYBYNHDEOSJPL-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Br2Cl2/c3-1-2(4,5)6/h1H2
Names and Synonyms
- 1,2-Dibromo-1,1-Dichloroethane Systematic Name
- Ethane, 1,2-dibromo-1,1-dichloro- Synonym
- 1,2-Dibromo-1,1-dichloroethane Synonym
- 1,2-Dibromo-2,2-dichloroethane Synonym
- 1,1-Dichloro-1,2-dibromoethane Synonym
- NSC 6199 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.75 g/mol | CAS Common Chemistry |
| 256.75199999999995 g/mol | RDKit | |
| 256.752 g/mol | RDKit | |
| 256.746 g/mol | chempirical lib | |
| Density | 2.14 g/cm³ | CAS Common Chemistry |
| 2.135 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 195 °C | CAS Common Chemistry |
| Canonical SMILES | ClC(Cl)(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C2H2Br2Cl2/c3-1-2(4,5)6/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FIYBYNHDEOSJPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | 1,2-Dibromo-1,1-dichloroethane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9076000000000004 | RDKit |
| 2.9076 | RDKit | |
| Molar Refractivity | 37.158 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 253.790029624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 256.75 g/mol; density = 2.140 g/mL. Edit any field — others recompute live.
