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1-Chlorobutane
CAS: 109-69-3 | C4H9Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-69-3
Molecular Formula:
C4H9Cl
Molecular Mass:
92.57 g/mol
Names and Synonyms:
1-Chlorobutane
Butane, 1-chloro-
1-Chlorobutane
Butyl chloride
n-Butyl chloride
n-Propylcarbinyl chloride
n-Chlorobutane
Chlorobutane
NSC 8419
1-Butylchloride
Identifiers:
SMILES:
CCCCCl
InChI:
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
Key Properties
Boiling Point
78.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-123.1 °C
CAS Common Chemistry
Density
0.89 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 | 92.57 g/mol | CAS Common Chemistry |
| 92.56899999999999 g/mol | RDKit | |
| 92.039277968 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.88648 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Chlorobutane | CAS Common Chemistry |
| Boiling Point | 78.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFWCMGCRMGJXDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -123.1 °C | CAS Common Chemistry |
| Name | Butyl chloride | CAS Common Chemistry |
| 1-Chlorobutane | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0253 | RDKit |
| Molar Refractivity | 25.62799999999999 | RDKit |
