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Molecule
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 Mass
- 78.54 g/mol
Identifiers
CAS Registry Number
540-54-5
SMILES
CCCCl
InChI Key
SNMVRZFUUCLYTO-UHFFFAOYSA-N
InChI
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3
Names and Synonyms
- N-Propyl Chloride Common Name
- Propane, 1-chloro- Synonym
- 1-Chloropropane Synonym
- Propyl chloride Synonym
- n-Propyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.54 g/mol | CAS Common Chemistry |
| 78.542 g/mol | RDKit | |
| 78.539 g/mol | chempirical lib | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8899 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Propyl_chloride | CAS Common Chemistry |
| Canonical SMILES | ClCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -122.8 °C | CAS Common Chemistry |
| Name | 1-Chloropropane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6352 | RDKit |
| Molar Refractivity | 21.010999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 78.023627904 g/mol | RDKit |
| Boiling Point | 46.60 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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MW = 78.54 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
