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Molecule
Propargyl Bromide
CAS: 106-96-7 · C3H3Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-96-7
- Molecular Formula
- C3H3Br
- Molecular Mass
- 118.96 g/mol
Identifiers
CAS Registry Number
106-96-7
SMILES
C#CCBr
InChI Key
YORCIIVHUBAYBQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2
Names and Synonyms
- Propargyl Bromide Synonym
- 1-Propyne, 3-bromo- Synonym
- Propyne, 3-bromo- Synonym
- 3-Bromo-1-propyne Synonym
- 3-Bromopropyne Synonym
- Propargyl bromide Synonym
- 2-Propynyl bromide Synonym
- 1-Bromo-2-propyne Synonym
- NSC 8801 Synonym
- 1-(Bromomethyl)acetylene Synonym
- 3-Propargyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.96 g/mol | CAS Common Chemistry |
| 118.96099999999998 g/mol | RDKit | |
| 118.961 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.579 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargyl_bromide | CAS Common Chemistry |
| Boiling Point | 88-90 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YORCIIVHUBAYBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | Propargyl bromide | 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 | 1.0145 | RDKit |
| Molar Refractivity | 22.626999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 117.941812196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 118.96 g/mol; density = 1.580 g/mL. Edit any field — others recompute live.
