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Molecule
1-Bromo-2-Pentyne
CAS: 16400-32-1 · C5H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16400-32-1
- Molecular Formula
- C5H7Br
- Molecular Mass
- 147.02 g/mol
Identifiers
CAS Registry Number
16400-32-1
SMILES
CCC#CCBr
InChI Key
VDHGRVFJBGRHMD-UHFFFAOYSA-N
InChI
InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
Names and Synonyms
- 1-Bromo-2-Pentyne Synonym
- 2-Pentyne, 1-bromo- Synonym
- 1-Bromo-2-pentyne Synonym
- 2-Pentynyl bromide Synonym
- 2-Pentyn-1-yl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.02 g/mol | CAS Common Chemistry |
| 147.015 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3931 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC#CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VDHGRVFJBGRHMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-pentyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.7947 | RDKit |
| Molar Refractivity | 31.86099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 145.973112324 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 113 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 147.02 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
