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1-Adamantanecarbonyl Chloride
CAS: 2094-72-6 | C11H15ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2094-72-6
Molecular Formula:
C11H15ClO
Molecular Mass:
198.69 g/mol
Names and Synonyms:
1-Adamantanecarbonyl Chloride
Tricyclo[3.3.1.13,7]decane-1-carbonyl chloride
1-Adamantanecarbonyl chloride
1-Adamantanecarboxylic acid chloride
1-Adamantylcarbonyl chloride
1-Adamantoyl chloride
1-Adamantylcarboxylic acid chloride
1-Adamantanoyl chloride
NSC 179368
NSC 249324
1-Chlorocarbonyladamantane
Identifiers:
SMILES:
O=C(Cl)C12CC3CC(CC(C3)C1)C2
InChI:
InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
Key Properties
Boiling Point
140 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
48.5-52.0 °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 | 198.69 g/mol | CAS Common Chemistry |
| 198.69299999999996 g/mol | RDKit | |
| 198.08114278 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C12CC3CC(CC(C3)C1)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MIBQYWIOHFTKHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5-52.0 °C | CAS Common Chemistry |
| Name | 1-Adamantanecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9682000000000013 | RDKit |
| Molar Refractivity | 51.46500000000003 | RDKit |
