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Molecule
4-Chloro-1,8-Naphthalic Anhydride
CAS: 4053-08-1 · C12H5ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4053-08-1
- Molecular Formula
- C12H5ClO3
- Molecular Mass
- 232.62 g/mol
Identifiers
CAS Registry Number
4053-08-1
SMILES
O=C1OC(=O)c2ccc(Cl)c3cccc1c23
InChI Key
UJEUBSWHCGDJQU-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Chloro-1,8-Naphthalic Anhydride Systematic Name
- 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-chloro- Synonym
- Naphthalic anhydride, 4-chloro- Synonym
- 6-Chloro-1H,3H-naphtho[1,8-cd]pyran-1,3-dione Synonym
- 4-Chloro-1,8-naphthalenedicarboxylic anhydride Synonym
- 4-Chloronaphthalic anhydride Synonym
- 4-Chloro-1,8-naphthalic anhydride Synonym
- 4-Chloro-1,8-naphthalimide anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.62 g/mol | CAS Common Chemistry |
| 232.62199999999999 g/mol | RDKit | |
| 232.622 g/mol | RDKit | |
| 232.619 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.8038000000000007 | RDKit |
| 2.8038 | RDKit | |
| Molar Refractivity | 58.70400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.99272169999998 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.
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MW = 232.62 g/mol. Edit any field — others recompute live.
