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Molecule
1,1-Dibromoethane
CAS: 557-91-5 · C2H4Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 557-91-5
- Molecular Formula
- C2H4Br2
- Molecular Mass
- 187.86 g/mol
Identifiers
CAS Registry Number
557-91-5
SMILES
CC(Br)Br
InChI Key
APQIUTYORBAGEZ-UHFFFAOYSA-N
InChI
InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3
Names and Synonyms
- 1,1-Dibromoethane Synonym
- Ethane, 1,1-dibromo- Synonym
- 1,1-Dibromoethane Synonym
- Ethylidene dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.86 g/mol | CAS Common Chemistry |
| 187.862 g/mol | RDKit | |
| Density | 2.10 g/cm³ | CAS Common Chemistry |
| 2.104 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,1-Dibromoethane | CAS Common Chemistry |
| Boiling Point | 109 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=APQIUTYORBAGEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -63 °C | CAS Common Chemistry |
| Name | 1,1-Dibromoethane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1222 | RDKit |
| Molar Refractivity | 27.315999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.867974328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 187.86 g/mol; density = 2.100 g/mL. Edit any field — others recompute live.
