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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
Names and Synonyms:
1-Bromo-2-Pentyne
2-Pentyne, 1-bromo-
1-Bromo-2-pentyne
2-Pentynyl bromide
2-Pentyn-1-yl bromide
Identifiers:
SMILES:
CCC#CCBr
InChI:
InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3
Key Properties
Boiling Point
93-94 °C @ Press: 113 Torr
CAS Common Chemistry
Density
1.39 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 | 147.02 g/mol | CAS Common Chemistry |
| 147.015 g/mol | RDKit | |
| 145.973112324 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3931 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 93-94 °C @ Press: 113 Torr | 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 | RDKit |
