Molecule
Acetyl Chloride
CAS: 75-36-5 · C2H3ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75-36-5
- Molecular Formula
- C2H3ClO
- Molecular Mass
- 78.50 g/mol
Identifiers
CAS Registry Number
75-36-5
SMILES
CC(=O)Cl
InChI Key
WETWJCDKMRHUPV-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO/c1-2(3)4/h1H3
Names and Synonyms
- Acetyl Chloride Common Name
- Acetyl chloride Synonym
- Ethanoyl chloride Synonym
- Acetic chloride Synonym
- Acetic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.50 g/mol | CAS Common Chemistry |
| 78.498 g/mol | RDKit | |
| 78.495 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1051 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetyl_chloride | CAS Common Chemistry |
| Boiling Point | 52 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H3ClO/c1-2(3)4/h1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WETWJCDKMRHUPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | Acetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.7717 | RDKit |
| Molar Refractivity | 16.534 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 77.987242396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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
Convert
Quick conversion
MW = 78.50 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
