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Molecule
4-Bromobutanoyl Chloride
CAS: 927-58-2 · C4H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 927-58-2
- Molecular Formula
- C4H6BrClO
- Molecular Mass
- 185.45 g/mol
Identifiers
CAS Registry Number
927-58-2
SMILES
O=C(Cl)CCCBr
InChI Key
LRTRXDSAJLSRTG-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2
Names and Synonyms
- 4-Bromobutanoyl Chloride Synonym
- Butanoyl chloride, 4-bromo- Synonym
- Butyryl chloride, 4-bromo- Synonym
- 4-Bromobutanoyl chloride Synonym
- γ-Bromobutyryl chloride Synonym
- 4-Bromobutyryl chloride Synonym
- 4-Bromobutanoic acid chloride Synonym
- ω-Bromobutanoyl chloride Synonym
- 4-Bromobutyroylic chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.45 g/mol | CAS Common Chemistry |
| 185.448 g/mol | RDKit | |
| 185.445 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LRTRXDSAJLSRTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromobutanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.9268999999999998 | RDKit |
| 1.9269 | RDKit | |
| Molar Refractivity | 33.888 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 183.929054592 g/mol | RDKit |
| Boiling Point | 101 °C @ 37 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 185.45 g/mol. Edit any field — others recompute live.
