1-Propyne, 3-bromo-
- Formula: C3H3Br
- Molecular weight: 118.960
- IUPAC Standard InChI: InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2
- IUPAC Standard InChIKey: YORCIIVHUBAYBQ-UHFFFAOYSA-N
- CAS Registry Number: 106-96-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Propyne, 3-bromo-; Propargyl bromide; 1-Bromo-2-propyne; 2-Propynyl bromide; 3-Bromo-1-propyne; 3-Bromopropyne; γ-Bromoallylene; 1-Brom-2-propin; UN 2345; Progargyl bromide; NSC 8801
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH str | 3335 | C | 3335 S | gas | 3305 p | liq. | ||
| a' | 2 | CH2 s-str | 2976 | C | 2976 W | gas | 2958 p | liq. | ||
| a' | 3 | C≡C str | 2138 | D | 2138 VW | gas | 2125 p | liq. | ||
| a' | 4 | CH2 scis | 1431 | C | 1431 W | gas | 1425 dp | liq. | ||
| a' | 5 | CH2 wag | 1218 | C | 1218 S | gas | 1214 p | liq. | ||
| a' | 6 | C-C str | 961 | C | 961 M | gas | 962 p | liq. | ||
| a' | 7 | CH bend | 652 | C | 652 VS | solid solid | ||||
| a' | 8 | CBr str | 621 | C | 621 S | gas | 618 p | liq. | ||
| a' | 9 | CCBr deform | 399 | C | 399 | solid solid | 399 p | liq. | ||
| a' | 10 | CCC deform | 168 | C | 168 p | liq. | ||||
| a | 11 | CH2 a-str | 3006 | C | 3006 | solid solid | 3008 p | liq. | ||
| a | 12 | CH2 twist | 1152 | D | 1152 VW | gas | 1146 | liq. | ||
| a | 13 | CH2 rock | 866 | D | 866 dp | liq. | ||||
| a | 14 | CH bend | 637 | C | 637 S | gas | ||||
| a | 15 | CCC deform | 314 | C | 314 dp | liq. | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| p | Polarized |
| dp | Depolarized |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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