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3-Bromopropanoyl Chloride
CAS: 15486-96-1 | C3H4BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15486-96-1
Molecular Formula:
C3H4BrClO
Molecular Mass:
171.42 g/mol
Names and Synonyms:
3-Bromopropanoyl Chloride
Propanoyl chloride, 3-bromo-
Propionyl chloride, 3-bromo-
3-Bromopropanoyl chloride
3-Bromopropionyl chloride
β-Bromopropionyl chloride
β-Bromopropanoyl chloride
ω-Bromopropanoyl chloride
3-Bromopropanoic acid chloride
Identifiers:
SMILES:
O=C(Cl)CCBr
InChI:
InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2
Key Properties
Boiling Point
115-117 °C @ Press: 30 Torr
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 | 171.42 g/mol | CAS Common Chemistry |
| 171.421 g/mol | RDKit | |
| 169.913404528 g/mol | RDKit | |
| Boiling Point | 115-117 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H4BrClO/c4-2-1-3(5)6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IHBVNSPHKMCPST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromopropanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.5368 | RDKit |
| Molar Refractivity | 29.270999999999994 | RDKit |
