Back to Search
3-Chloropropionyl Chloride
CAS: 625-36-5 | C3H4Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-36-5
Molecular Formula:
C3H4Cl2O
Molecular Weight:
126.97000000000001 g/mol
Names and Synonyms:
3-Chloropropionyl Chloride
Propanoyl chloride, 3-chloro-
Propionyl chloride, 3-chloro-
3-Chloropropanoyl chloride
β-Chloropropanoyl chloride
3-Chloropropionyl chloride
β-Chloropropionyl chloride
β-Chloropropionic acid chloride
ω-Chloropropanoyl chloride
ω-Chloropropionyl chloride
3-Chloropropionic acid chloride
NSC 84180
(Chloromethyl)acetyl chloride
Identifiers:
SMILES:
O=C(Cl)CCCl
InChI:
InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 126.97 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| cas-boiling-point | 144 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)CCCl None | Legacy Database |
| cas-density | 1.3192 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=INUNLMUAPJVRME-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloropropionyl chloride None | Legacy Database |
| LogP | 1.3807 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.97000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.963920108 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.196999999999996 | RDKit |
