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1-Chloropentane
CAS: 543-59-9 | C5H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
543-59-9
Molecular Formula:
C5H11Cl
Molecular Weight:
106.596 g/mol
Names and Synonyms:
1-Chloropentane
NSC 7898
n-Amyl chloride
n-Pentyl chloride
Pentyl chloride
Amyl chloride
1-Chloropentane
Pentane, 1-chloro-
Identifiers:
SMILES:
CCCCCCl
InChI:
InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 106.60 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/1-Chloropentane | Legacy Database | |
| cas-boiling-point | 107.8 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | ClCCCCC | Legacy Database | |
| cas-density | 0.8818 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=SQCZQTSHSZLZIQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -99 °C | Legacy Database | |
| cas-name | 1-Chloropentane | Legacy Database | |
| wikipedia-name | 1-Chloropentane | Legacy Database | |
| LogP | 2.415400000000001 | RDKit | |
| Molecular | Molecular Weight | 106.596 g/mol | RDKit |
| Exact | Exact Molecular Weight | 106.05492803199999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Molar | Molar Refractivity | 30.244999999999987 | RDKit |
