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Molecule
1,1,2-Tribromoethane
CAS: 78-74-0 · C2H3Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-74-0
- Molecular Formula
- C2H3Br3
- Molecular Mass
- 266.76 g/mol
Identifiers
CAS Registry Number
78-74-0
SMILES
BrCC(Br)Br
InChI Key
QUMDOMSJJIFTCA-UHFFFAOYSA-N
InChI
InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2
Names and Synonyms
- 1,1,2-Tribromoethane Systematic Name
- Ethane, 1,1,2-tribromo- Synonym
- 1,1,2-Tribromoethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.76 g/mol | CAS Common Chemistry |
| 266.758 g/mol | RDKit | |
| Density | 2.62 g/cm³ | CAS Common Chemistry |
| 2.62205 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188.93 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2H3Br3/c3-1-2(4)5/h2H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QUMDOMSJJIFTCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29.3 °C | CAS Common Chemistry |
| Name | 1,1,2-Tribromoethane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.4972000000000003 | RDKit |
| 2.4972 | RDKit | |
| Molar Refractivity | 35.43600000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 263.778486396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 266.76 g/mol; density = 2.620 g/mL. Edit any field — others recompute live.
