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N-Propyl Chloride
CAS: 540-54-5 | C3H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
540-54-5
Molecular Formula:
C3H7Cl
Molecular Weight:
78.542 g/mol
Names and Synonyms:
N-Propyl Chloride
Common Name
n-Propyl chloride
Synonym
Propyl chloride
Synonym
1-Chloropropane
Synonym
Propane, 1-chloro-
Synonym
Identifiers:
SMILES:
CCCCl
InChI:
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 78.54 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Propyl_chloride None | Legacy Database |
| cas-boiling-point | 46.60 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | ClCCC None | Legacy Database |
| cas-density | 0.8899 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -122.8 °C None | Legacy Database |
| cas-name | 1-Chloropropane None | Legacy Database |
| wikipedia-name | n-Propyl chloride None | Legacy Database |
| LogP | 1.6352 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.542 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.010999999999996 | RDKit |