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Butyryl Chloride
CAS: 141-75-3 | C4H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-75-3
Molecular Formula:
C4H7ClO
Molecular Mass:
106.55 g/mol
Names and Synonyms:
Butyryl Chloride
Butanoyl chloride
Butyryl chloride
Butyroyl chloride
n-Butyryl chloride
Butyric chloride
Butyric acid chloride
n-Butanoyl chloride
n-Butyroyl chloride
Butanoic acid chloride
Identifiers:
SMILES:
CCCC(=O)Cl
InChI:
InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2-3H2,1H3
Key Properties
Boiling Point
101-102 °C
CAS Common Chemistry
Melting Point
-89 °C
CAS Common Chemistry
Density
1.03 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 | 106.55 g/mol | CAS Common Chemistry |
| 106.55199999999999 g/mol | RDKit | |
| 106.018542524 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0263 g/cm3 @ Temp: 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 | RDKit |
