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Molecule
3-Chloropropionyl Chloride
CAS: 625-36-5 · C3H4Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-36-5
- Molecular Formula
- C3H4Cl2O
- Molecular Mass
- 126.97 g/mol
Identifiers
CAS Registry Number
625-36-5
SMILES
O=C(Cl)CCCl
InChI Key
INUNLMUAPJVRME-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-2H2
Names and Synonyms
- 3-Chloropropionyl Chloride Synonym
- Propanoyl chloride, 3-chloro- Synonym
- Propionyl chloride, 3-chloro- Synonym
- 3-Chloropropanoyl chloride Synonym
- β-Chloropropanoyl chloride Synonym
- 3-Chloropropionyl chloride Synonym
- β-Chloropropionyl chloride Synonym
- β-Chloropropionic acid chloride Synonym
- ω-Chloropropanoyl chloride Synonym
- ω-Chloropropionyl chloride Synonym
- 3-Chloropropionic acid chloride Synonym
- NSC 84180 Synonym
- (Chloromethyl)acetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.97 g/mol | CAS Common Chemistry |
| 126.97000000000001 g/mol | RDKit | |
| 126.964 g/mol | chempirical lib | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.3192 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 125.963920108 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 126.97 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4Cl2O.
