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Molecule
2-Naphthaleneacetyl Chloride
CAS: 37859-25-9 · C12H9ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37859-25-9
- Molecular Formula
- C12H9ClO
- Molecular Mass
- 204.66 g/mol
Identifiers
CAS Registry Number
37859-25-9
SMILES
O=C(Cl)Cc1ccc2ccccc2c1
InChI Key
QEJGMKHQXSZCOS-UHFFFAOYSA-N
InChI
InChI=1S/C12H9ClO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
Names and Synonyms
- 2-Naphthaleneacetyl Chloride Synonym
- 2-Naphthaleneacetyl chloride Synonym
- β-Naphthylacetyl chloride Synonym
- 2-(2-Naphthyl)acetyl chloride Synonym
- 2-Naphthylacetyl chloride Synonym
- Naphthalen-2-ylacetyl chloride Synonym
- 2-(Naphthalen-2-yl)acetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.66 g/mol | CAS Common Chemistry |
| 204.656 g/mol | RDKit | |
| 204.653 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9ClO/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QEJGMKHQXSZCOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5-183.5 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 2-Naphthaleneacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.1477000000000013 | RDKit |
| 3.1477 | RDKit | |
| Molar Refractivity | 58.51200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 204.034192588 g/mol | RDKit |
| Boiling Point | 156-158 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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 = 204.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9ClO.
