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Molecule
3-Chlorophthalic Anhydride
CAS: 117-21-5 · C8H3ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117-21-5
- Molecular Formula
- C8H3ClO3
- Molecular Mass
- 182.56 g/mol
Identifiers
CAS Registry Number
117-21-5
SMILES
O=C1OC(=O)c2c(Cl)cccc21
InChI Key
UERPUZBSSSAZJE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
Names and Synonyms
- 3-Chlorophthalic Anhydride Systematic Name
- 1,3-Isobenzofurandione, 4-chloro- Synonym
- Phthalic anhydride, 3-chloro- Synonym
- 4-Chloro-1,3-isobenzofurandione Synonym
- 3-Chlorophthalic anhydride Synonym
- 3-Chlorophthalic acid anhydride Synonym
- NSC 122937 Synonym
- 4-Chloroisobenzofuran-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.56 g/mol | CAS Common Chemistry |
| 182.56199999999998 g/mol | RDKit | |
| 182.562 g/mol | RDKit | |
| 182.559 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chlorophthalic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C(Cl)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UERPUZBSSSAZJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.80 °C | CAS Common Chemistry |
| Name | 3-Chlorophthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.6506 | RDKit |
| Molar Refractivity | 41.198000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.97707163599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| 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 = 182.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClO3.
