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Palmitoyl Chloride
CAS: 112-67-4 | C16H31ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-67-4
Molecular Formula:
C16H31ClO
Molecular Mass:
274.88 g/mol
Names and Synonyms:
Palmitoyl Chloride
Hexadecanoyl chloride
Palmitoyl chloride
Palmitic acid chloride
Hexadecanoic acid chloride
Palmitic chloride
Palmityl acid chloride
NSC 9854
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC(=O)Cl
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
Key Properties
Boiling Point
199 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
11-12 °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 | 274.88 g/mol | CAS Common Chemistry |
| 274.8759999999999 g/mol | RDKit | |
| 274.206343292 g/mol | RDKit | |
| Boiling Point | 199 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 81.17200000000007 | RDKit |
