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1-Naphthoyl Chloride
CAS: 879-18-5 | C11H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879-18-5
Molecular Formula:
C11H7ClO
Molecular Mass:
190.63 g/mol
Names and Synonyms:
1-Naphthoyl Chloride
1-Naphthalenecarbonyl chloride
1-Naphthoyl chloride
α-Naphthoyl chloride
1-(Chlorocarbonyl)naphthalene
1-Naphthoic acid chloride
1-Naphthalenecarboxylic acid chloride
1-Naphthylcarbonyl chloride
NSC 9841
1-Naphthaloyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cccc2ccccc12
InChI:
InChI=1S/C11H7ClO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Key Properties
Boiling Point
295 °C
CAS Common Chemistry
Melting Point
26 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 190.63 g/mol | CAS Common Chemistry |
| 190.629 g/mol | RDKit | |
| 190.018542524 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2694 g/cm3 @ Temp: 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 |
| Molar Refractivity | 54.13150000000002 | RDKit |
