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Molecule
5-Bromovaleryl Chloride
CAS: 4509-90-4 · C5H8BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4509-90-4
- Molecular Formula
- C5H8BrClO
- Molecular Mass
- 199.48 g/mol
Identifiers
CAS Registry Number
4509-90-4
SMILES
O=C(Cl)CCCCBr
InChI Key
OKRUMSWHDWKGHA-UHFFFAOYSA-N
InChI
InChI=1S/C5H8BrClO/c6-4-2-1-3-5(7)8/h1-4H2
Names and Synonyms
- 5-Bromovaleryl Chloride Systematic Name
- Pentanoyl chloride, 5-bromo- Synonym
- Valeryl chloride, 5-bromo- Synonym
- 5-Bromopentanoyl chloride Synonym
- 5-Bromovaleryl chloride Synonym
- 5-Bromovaleric acid chloride Synonym
- 5-Bromovaleroyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.48 g/mol | CAS Common Chemistry |
| 199.47500000000002 g/mol | RDKit | |
| 199.475 g/mol | RDKit | |
| 199.472 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H8BrClO/c6-4-2-1-3-5(7)8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OKRUMSWHDWKGHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromovaleryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.317 | RDKit |
| Molar Refractivity | 38.50500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 197.944704656 g/mol | RDKit |
| Boiling Point | 103-105 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 199.48 g/mol. Edit any field — others recompute live.
