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1-Bromo-2-Butyne
CAS: 3355-28-0 | C4H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3355-28-0
Molecular Formula:
C4H5Br
Molecular Weight:
132.988 g/mol
Names and Synonyms:
1-Bromo-2-Butyne
1-(Bromomethyl)-2-methylacetylene
2-Butyn-1-yl bromide
4-Bromobut-2-yne
2-Butynyl bromide
1-Bromo-2-butyne
2-Butyne, bromo-
2-Butyne, 1-bromo-
Identifiers:
SMILES:
CC#CCBr
InChI:
InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 132.99 g/mol | Legacy Database |
| density | 1.48 g/cm³ | Legacy Database |
| cas-boiling-point | 68 °C @ Press: 78 Torr None | Legacy Database |
| cas-canonical-smile | BrCC#CC None | Legacy Database |
| cas-density | 1.4828 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LNNXOEHOXSYWLD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Bromo-2-butyne None | Legacy Database |
| LogP | 1.4046 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.988 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.95746226 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.243999999999993 | RDKit |
