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1-Chlorooctane
CAS: 111-85-3 | C8H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-85-3
Molecular Formula:
C8H17Cl
Molecular Mass:
148.68 g/mol
Names and Synonyms:
1-Chlorooctane
Octane, 1-chloro-
1-Chlorooctane
Octyl chloride
n-Octyl chloride
1-Octyl chloride
Caprylyl chloride
NSC 5406
Identifiers:
SMILES:
CCCCCCCCCl
InChI:
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
Key Properties
Boiling Point
181.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-57.8 °C
CAS Common Chemistry
Density
0.87 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 | 148.68 g/mol | CAS Common Chemistry |
| 148.67700000000002 g/mol | RDKit | |
| 148.101878224 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8738 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 181.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CNDHHGUSRIZDSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.8 °C | CAS Common Chemistry |
| Name | 1-Chlorooctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5857000000000028 | RDKit |
| Molar Refractivity | 44.09600000000002 | RDKit |
