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Molecule
6-Bromohexanoyl Chloride
CAS: 22809-37-6 · C6H10BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22809-37-6
- Molecular Formula
- C6H10BrClO
- Molecular Mass
- 213.50 g/mol
Identifiers
CAS Registry Number
22809-37-6
SMILES
O=C(Cl)CCCCCBr
InChI Key
HBPVGJGBRWIVSX-UHFFFAOYSA-N
InChI
InChI=1S/C6H10BrClO/c7-5-3-1-2-4-6(8)9/h1-5H2
Names and Synonyms
- 6-Bromohexanoyl Chloride Systematic Name
- Hexanoyl chloride, 6-bromo- Synonym
- 6-Bromohexanoyl chloride Synonym
- ε-Bromocaproyl chloride Synonym
- 6-Bromocaproyl chloride Synonym
- 6-Bromocaproic chloride Synonym
- 6-Bromohexanoic chloride Synonym
- ω-Bromohexanoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.50 g/mol | CAS Common Chemistry |
| 213.502 g/mol | RDKit | |
| 213.499 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H10BrClO/c7-5-3-1-2-4-6(8)9/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HBPVGJGBRWIVSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromohexanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7071000000000014 | RDKit |
| 2.7071 | RDKit | |
| Molar Refractivity | 43.12200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 211.96035472 g/mol | RDKit |
| Boiling Point | 95-102 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 213.50 g/mol. Edit any field — others recompute live.
