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Propargyl Bromide
CAS: 106-96-7 | C3H3Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-96-7
Molecular Formula:
C3H3Br
Molecular Mass:
118.96 g/mol
Names and Synonyms:
Propargyl Bromide
1-Propyne, 3-bromo-
Propyne, 3-bromo-
3-Bromo-1-propyne
3-Bromopropyne
Propargyl bromide
2-Propynyl bromide
1-Bromo-2-propyne
NSC 8801
1-(Bromomethyl)acetylene
3-Propargyl bromide
Identifiers:
SMILES:
C#CCBr
InChI:
InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2
Key Properties
Boiling Point
88-90 °C
CAS Common Chemistry
Melting Point
107-108 °C @ Solvent: Hexane
CAS Common Chemistry
Density
1.58 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.96 g/mol | CAS Common Chemistry |
| 118.96099999999998 g/mol | RDKit | |
| 117.941812196 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.579 g/cm3 @ Temp: 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 | RDKit |
