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Stearoyl Chloride
CAS: 112-76-5 | C18H35ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-76-5
Molecular Formula:
C18H35ClO
Molecular Mass:
302.93 g/mol
Names and Synonyms:
Stearoyl Chloride
Octadecanoyl chloride
Stearoyl chloride
Stearic acid chloride
Stearic chloride
Stearyl chloride
Octadecanoic acid chloride
Octadecyloyl chloride
Stearyl acid chloride
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)Cl
InChI:
InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3
Key Properties
Boiling Point
215 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
23 °C
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 | 302.93 g/mol | CAS Common Chemistry |
| 302.92999999999995 g/mol | RDKit | |
| 302.23764342 g/mol | RDKit | |
| Boiling Point | 215 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H35ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTBAHSZERDXKKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | Stearoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 7.013300000000007 | RDKit |
| Molar Refractivity | 90.40600000000008 | RDKit |
