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Molecule
1-Naphthoyl Chloride
CAS: 879-18-5 · C11H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879-18-5
- Molecular Formula
- C11H7ClO
- Molecular Mass
- 190.63 g/mol
Identifiers
CAS Registry Number
879-18-5
SMILES
O=C(Cl)c1cccc2ccccc12
InChI Key
NSNPSJGHTQIXDO-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- 1-Naphthoyl Chloride Systematic Name
- 1-Naphthalenecarbonyl chloride Synonym
- 1-Naphthoyl chloride Synonym
- α-Naphthoyl chloride Synonym
- 1-(Chlorocarbonyl)naphthalene Synonym
- 1-Naphthoic acid chloride Synonym
- 1-Naphthalenecarboxylic acid chloride Synonym
- 1-Naphthylcarbonyl chloride Synonym
- NSC 9841 Synonym
- 1-Naphthaloyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.63 g/mol | CAS Common Chemistry |
| 190.629 g/mol | RDKit | |
| 190.626 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2694 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 295 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NSNPSJGHTQIXDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 1-Naphthoyl 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 | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.2188000000000008 | RDKit |
| 3.2188 | RDKit | |
| Molar Refractivity | 54.13150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.018542524 g/mol | RDKit |
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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| 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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Quick conversion
MW = 190.63 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H7ClO.
