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Molecule
1-Bromo-2-Butyne
CAS: 3355-28-0 · C4H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3355-28-0
- Molecular Formula
- C4H5Br
- Molecular Mass
- 132.99 g/mol
Identifiers
CAS Registry Number
3355-28-0
SMILES
CC#CCBr
InChI Key
LNNXOEHOXSYWLD-UHFFFAOYSA-N
InChI
InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3
Names and Synonyms
- 1-Bromo-2-Butyne Systematic Name
- 2-Butyne, 1-bromo- Synonym
- 2-Butyne, bromo- Synonym
- 1-Bromo-2-butyne Synonym
- 2-Butynyl bromide Synonym
- 4-Bromobut-2-yne Synonym
- 2-Butyn-1-yl bromide Synonym
- 1-(Bromomethyl)-2-methylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.99 g/mol | CAS Common Chemistry |
| 132.988 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4828 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC#CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNNXOEHOXSYWLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-butyne | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.4046 | RDKit |
| Molar Refractivity | 27.243999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.95746226 g/mol | RDKit |
| Boiling Point | 68 °C @ 78 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 132.99 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
