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Molecule
1,3-Dibromopropane
CAS: 109-64-8 · C3H6Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-64-8
- Molecular Formula
- C3H6Br2
- Molecular Mass
- 201.89 g/mol
Identifiers
CAS Registry Number
109-64-8
SMILES
BrCCCBr
InChI Key
VEFLKXRACNJHOV-UHFFFAOYSA-N
InChI
InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2
Names and Synonyms
- 1,3-Dibromopropane Synonym
- Propane, 1,3-dibromo- Synonym
- 1,3-Dibromopropane Synonym
- α,γ-Dibromopropane Synonym
- ω,ω′-Dibromopropane Synonym
- Trimethylene bromide Synonym
- Trimethylene dibromide Synonym
- NSC 62663 Synonym
- 1,3-Bis(bromo)propane 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 | 1.99 g/cm³ | CAS Common Chemistry |
| 1.98927 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dibromopropane | CAS Common Chemistry |
| Boiling Point | 167.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VEFLKXRACNJHOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -34.2 °C | CAS Common Chemistry |
| Name | 1,3-Dibromopropane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1663000000000006 | RDKit |
| 2.1663 | RDKit | |
| Molar Refractivity | 32.20499999999999 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
9
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.
External Resources
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Quick conversion
MW = 201.89 g/mol; density = 1.990 g/mL. Edit any field — others recompute live.
