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Molecule
2-Ethoxy-1-Naphthalenecarbonyl Chloride
CAS: 55150-29-3 · C13H11ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55150-29-3
- Molecular Formula
- C13H11ClO2
- Molecular Mass
- 234.68 g/mol
Identifiers
CAS Registry Number
55150-29-3
SMILES
CCOc1ccc2ccccc2c1C(=O)Cl
InChI Key
ZRVFFIXOCFUHDA-UHFFFAOYSA-N
InChI
InChI=1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3
Names and Synonyms
- 2-Ethoxy-1-Naphthalenecarbonyl Chloride Systematic Name
- 1-Naphthalenecarbonyl chloride, 2-ethoxy- Synonym
- 2-Ethoxy-1-naphthalenecarbonyl chloride Synonym
- 2-Ethoxynaphthoyl chloride Synonym
- 2-Ethoxy-1-naphthoyl chloride Synonym
- 2-Ethoxynaphthalenyl-1-carbonyl chloride Synonym
- 1-(Chloroformyl)-2-ethoxynaphthalene Synonym
- 2-Ethoxynaphthalene-1-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.68 g/mol | CAS Common Chemistry |
| 234.68199999999996 g/mol | RDKit | |
| 234.682 g/mol | RDKit | |
| 234.679 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C1=C(OCC)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRVFFIXOCFUHDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethoxy-1-naphthalenecarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.6175000000000024 | RDKit |
| 3.6175 | RDKit | |
| Molar Refractivity | 65.30050000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 234.044757272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 234.68 g/mol. Edit any field — others recompute live.
