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4-Chloro-1,8-Naphthalic Anhydride
CAS: 4053-08-1 | C12H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4053-08-1
Molecular Formula:
C12H5ClO3
Molecular Mass:
232.62 g/mol
Names and Synonyms:
4-Chloro-1,8-Naphthalic Anhydride
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-chloro-
Naphthalic anhydride, 4-chloro-
6-Chloro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
4-Chloro-1,8-naphthalenedicarboxylic anhydride
4-Chloronaphthalic anhydride
4-Chloro-1,8-naphthalic anhydride
4-Chloro-1,8-naphthalimide anhydride
Identifiers:
SMILES:
O=C1OC(=O)c2ccc(Cl)c3cccc1c23
InChI:
InChI=1S/C12H5ClO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
Key Properties
Melting Point
216-217 °C
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 | 232.62 g/mol | CAS Common Chemistry |
| 232.62199999999999 g/mol | RDKit | |
| 231.99272169999998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC=C(Cl)C=3C=CC=C1C23 | CAS Common Chemistry |
| InChI | InChI=1S/C12H5ClO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=UJEUBSWHCGDJQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | 4-Chloro-1,8-naphthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 2.8038000000000007 | RDKit |
| Molar Refractivity | 58.70400000000001 | RDKit |
