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Molecule
Lauroyl Chloride
CAS: 112-16-3 · C12H23ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-16-3
- Molecular Formula
- C12H23ClO
- Molecular Mass
- 218.77 g/mol
Identifiers
CAS Registry Number
112-16-3
SMILES
CCCCCCCCCCCC(=O)Cl
InChI Key
NQGIJDNPUZEBRU-UHFFFAOYSA-N
InChI
InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3
Names and Synonyms
- Lauroyl Chloride Common Name
- Dodecanoyl chloride Synonym
- Lauroyl chloride Synonym
- Lauric acid chloride Synonym
- n-Dodecanoyl chloride Synonym
- Dodecanoic acid chloride Synonym
- Dodecanoic acid, anhydride with carbonochloridic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.77 g/mol | CAS Common Chemistry |
| 218.76799999999997 g/mol | RDKit | |
| 218.768 g/mol | RDKit | |
| 218.765 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lauroyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQGIJDNPUZEBRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | Dodecanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.672700000000004 | RDKit |
| 4.6727 | RDKit | |
| 4.9 | chempirical lib | |
| Molar Refractivity | 62.70400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 218.143743036 g/mol | RDKit |
| Boiling Point | 145 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 218.77 g/mol. Edit any field — others recompute live.
