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Molecule
Palmitoyl Chloride
CAS: 112-67-4 · C16H31ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112-67-4
- Molecular Formula
- C16H31ClO
- Molecular Mass
- 274.88 g/mol
Identifiers
CAS Registry Number
112-67-4
SMILES
CCCCCCCCCCCCCCCC(=O)Cl
InChI Key
ARBOVOVUTSQWSS-UHFFFAOYSA-N
InChI
InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3
Names and Synonyms
- Palmitoyl Chloride Synonym
- Hexadecanoyl chloride Synonym
- Palmitoyl chloride Synonym
- Palmitic acid chloride Synonym
- Hexadecanoic acid chloride Synonym
- Palmitic chloride Synonym
- Palmityl acid chloride Synonym
- NSC 9854 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.88 g/mol | CAS Common Chemistry |
| 274.8759999999999 g/mol | RDKit | |
| 274.876 g/mol | RDKit | |
| 274.873 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ARBOVOVUTSQWSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 11-12 °C | CAS Common Chemistry |
| Name | Palmitoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 6.233100000000006 | RDKit |
| 6.2331 | RDKit | |
| 6.46 | chempirical lib | |
| Molar Refractivity | 81.17200000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 274.206343292 g/mol | RDKit |
| Boiling Point | 199 °C @ 20 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 = 274.88 g/mol. Edit any field — others recompute live.
