Back to Search
4-Chlorobutyryl Chloride
CAS: 4635-59-0 | C4H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4635-59-0
Molecular Formula:
C4H6Cl2O
Molecular Mass:
141.00 g/mol
Names and Synonyms:
4-Chlorobutyryl Chloride
Butanoyl chloride, 4-chloro-
Butyryl chloride, 4-chloro-
4-Chlorobutanoyl chloride
γ-Chlorobutyryl chloride
4-Chlorobutyryl chloride
4-Chlorobutyroyl chloride
4-Chlorobutyric acid chloride
γ-Chlorobutyroyl chloride
4-Chlorobutanoic acid chloride
ω-Chlorobutanoyl chloride
ω-Chlorobutyryl chloride
7-Cyanoheptyl 4-chlorobutanoate
Identifiers:
SMILES:
O=C(Cl)CCCCl
InChI:
InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2
Key Properties
Boiling Point
173.5 °C
CAS Common Chemistry
Density
1.28 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 | 141.00 g/mol | CAS Common Chemistry |
| 140.997 g/mol | RDKit | |
| 139.979570172 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2799 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 173.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2O/c5-3-1-2-4(6)7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDIIZULDSLKBKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobutyryl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7708 | RDKit |
| Molar Refractivity | 30.813999999999993 | RDKit |
