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Molecule
Tetradecanoyl Chloride
CAS: 112-64-1 · C14H27ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-64-1
- Molecular Formula
- C14H27ClO
- Molecular Mass
- 246.82 g/mol
Identifiers
CAS Registry Number
112-64-1
SMILES
CCCCCCCCCCCCCC(=O)Cl
InChI Key
LPWCRLGKYWVLHQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3
Names and Synonyms
- Tetradecanoyl Chloride Synonym
- Tetradecanoyl chloride Synonym
- Myristoyl chloride Synonym
- n-Tetradecanoyl chloride Synonym
- Myristic acid chloride Synonym
- Tetradecanoic acid chloride Synonym
- NSC 9417 Synonym
- Tetradecanoic acid, anhydride with carbonochloridic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.82 g/mol | CAS Common Chemistry |
| 246.82199999999995 g/mol | RDKit | |
| 246.822 g/mol | RDKit | |
| 246.819 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H27ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPWCRLGKYWVLHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1 °C | CAS Common Chemistry |
| Name | Tetradecanoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.452900000000005 | RDKit |
| 5.4529 | RDKit | |
| 5.68 | chempirical lib | |
| Molar Refractivity | 71.93800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 246.175043164 g/mol | RDKit |
| Boiling Point | 145-148 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 246.82 g/mol. Edit any field — others recompute live.
