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Molecule
1,2-Dibromopropane
CAS: 78-75-1 · C3H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 78-75-1
- Molecular Formula
- C3H6Br2
- Molecular Mass
- 201.89 g/mol
Identifiers
CAS Registry Number
78-75-1
SMILES
CC(Br)CBr
InChI Key
XFNJYAKDBJUJAJ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3
Names and Synonyms
- 1,2-Dibromopropane Systematic Name
- Propane, 1,2-dibromo- Synonym
- 1,2-Dibromopropane Synonym
- Propylene dibromide Synonym
- 2,3-Dibromopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.89 g/mol | CAS Common Chemistry |
| 201.889 g/mol | RDKit | |
| Density | 1.92 g/cm³ | CAS Common Chemistry |
| 1.9245 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,2-Dibromopropane | CAS Common Chemistry |
| Boiling Point | 141.9 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Br2/c1-3(5)2-4/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFNJYAKDBJUJAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55.2 °C | CAS Common Chemistry |
| Name | 1,2-Dibromopropane | 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 | 2.1647 | RDKit |
| Molar Refractivity | 32.18299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.883624392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 201.89 g/mol; density = 1.920 g/mL. Edit any field — others recompute live.
