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1,2-Dibromocyclopentene
CAS: 75415-78-0 | C5H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75415-78-0
Molecular Formula:
C5H6Br2
Molecular Mass:
225.91 g/mol
Names and Synonyms:
1,2-Dibromocyclopentene
Cyclopentene, 1,2-dibromo-
1,2-Dibromocyclopentene
1,2-Dibromo-1-cyclopentene
Identifiers:
SMILES:
BrC1=C(Br)CCC1
InChI:
InChI=1S/C5H6Br2/c6-4-2-1-3-5(4)7/h1-3H2
Key Properties
Boiling Point
78-79 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.89 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 | 225.91 g/mol | CAS Common Chemistry |
| 225.91099999999994 g/mol | RDKit | |
| 223.883624392 g/mol | RDKit | |
| Density | 1.89 g/cm³ | CAS Common Chemistry |
| 1.8867 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 78-79 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=C(Br)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6Br2/c6-4-2-1-3-5(4)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PNWFXPGGROADNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dibromocyclopentene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 3.1717000000000004 | RDKit |
| Molar Refractivity | 38.73100000000001 | RDKit |
