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Molecule
Butyryl Chloride
CAS: 141-75-3 · C4H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-75-3
- Molecular Formula
- C4H7ClO
- Molecular Mass
- 106.55 g/mol
Identifiers
CAS Registry Number
141-75-3
SMILES
CCCC(=O)Cl
InChI Key
DVECBJCOGJRVPX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3
Names and Synonyms
- Butyryl Chloride Common Name
- Butanoyl chloride Synonym
- Butyryl chloride Synonym
- Butyroyl chloride Synonym
- n-Butyryl chloride Synonym
- Butyric chloride Synonym
- Butyric acid chloride Synonym
- n-Butanoyl chloride Synonym
- n-Butyroyl chloride Synonym
- Butanoic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.55 g/mol | CAS Common Chemistry |
| 106.55199999999999 g/mol | RDKit | |
| 106.552 g/mol | RDKit | |
| 106.549 g/mol | chempirical lib | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0263 g/cm3 @ 20.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Butyryl_chloride | CAS Common Chemistry |
| Boiling Point | 101-102 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DVECBJCOGJRVPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -89 °C | CAS Common Chemistry |
| Name | Butanoyl chloride | CAS Common Chemistry |
| Butyryl 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 | 1.5519 | RDKit |
| Molar Refractivity | 25.76799999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 106.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 106.55 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO.
