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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 Mass:
126.97 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
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Density
1.32 g/cm³
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 | 126.97 g/mol | CAS Common Chemistry |
| 126.97000000000001 g/mol | RDKit | |
| 125.963920108 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3192 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=INUNLMUAPJVRME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloropropionyl 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 | 1.3807 | RDKit |
| Molar Refractivity | 26.196999999999996 | RDKit |
