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Molecule
1-Adamantanecarbonyl Chloride
CAS: 2094-72-6 · C11H15ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2094-72-6
- Molecular Formula
- C11H15ClO
- Molecular Mass
- 198.69 g/mol
Identifiers
CAS Registry Number
2094-72-6
SMILES
O=C(Cl)C12CC3CC(CC(C3)C1)C2
InChI Key
MIBQYWIOHFTKHD-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
Names and Synonyms
- 1-Adamantanecarbonyl Chloride Synonym
- Tricyclo[3.3.1.13,7]decane-1-carbonyl chloride Synonym
- 1-Adamantanecarbonyl chloride Synonym
- 1-Adamantanecarboxylic acid chloride Synonym
- 1-Adamantylcarbonyl chloride Synonym
- 1-Adamantoyl chloride Synonym
- 1-Adamantylcarboxylic acid chloride Synonym
- 1-Adamantanoyl chloride Synonym
- NSC 179368 Synonym
- NSC 249324 Synonym
- 1-Chlorocarbonyladamantane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.69 g/mol | CAS Common Chemistry |
| 198.69299999999996 g/mol | RDKit | |
| 198.693 g/mol | RDKit | |
| 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 |
| 2.9682 | RDKit | |
| Molar Refractivity | 51.46500000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 198.08114278 g/mol | RDKit |
| Boiling Point | 140 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 198.69 g/mol. Edit any field — others recompute live.
