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Molecule
1-Chlorobutane
CAS: 109-69-3 · C4H9Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-69-3
- Molecular Formula
- C4H9Cl
- Molecular Mass
- 92.57 g/mol
Identifiers
CAS Registry Number
109-69-3
SMILES
CCCCCl
InChI Key
VFWCMGCRMGJXDK-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3
Names and Synonyms
- 1-Chlorobutane Synonym
- Butane, 1-chloro- Synonym
- 1-Chlorobutane Synonym
- Butyl chloride Synonym
- n-Butyl chloride Synonym
- n-Propylcarbinyl chloride Synonym
- n-Chlorobutane Synonym
- Chlorobutane Synonym
- NSC 8419 Synonym
- 1-Butylchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.57 g/mol | CAS Common Chemistry |
| 92.56899999999999 g/mol | RDKit | |
| 92.569 g/mol | RDKit | |
| 92.566 g/mol | chempirical lib | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.88648 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Chlorobutane | 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 cm³/mol | RDKit |
| Fraction Csp3 | 1.0 | chempirical lib |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Exact Mass | 92.039277968 g/mol | RDKit |
| Boiling Point | 78.5 °C @ 760 Torr | CAS Common Chemistry |
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 = 92.57 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9Cl.
