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Molecule
4-Chlorophthalic Anhydride
CAS: 118-45-6 · C8H3ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-45-6
- Molecular Formula
- C8H3ClO3
- Molecular Mass
- 182.56 g/mol
Identifiers
CAS Registry Number
118-45-6
SMILES
O=C1OC(=O)c2cc(Cl)ccc21
InChI Key
BTTRMCQEPDPCPA-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
Names and Synonyms
- 4-Chlorophthalic Anhydride Synonym
- 1,3-Isobenzofurandione, 5-chloro- Synonym
- Phthalic anhydride, 4-chloro- Synonym
- 5-Chloro-1,3-isobenzofurandione Synonym
- 4-Chlorophthalic anhydride Synonym
- p-Chlorophthalic anhydride Synonym
- 4-Chlorophthalic acid anhydride Synonym
- 5-Chloro-2-benzofuran-1,3-dione Synonym
- 5-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/4-Chlorophthalic_anhydride | CAS Common Chemistry |
| Boiling Point | 286-290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(Cl)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BTTRMCQEPDPCPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C @ Solvent: Benzene, Ligroine | CAS Common Chemistry |
| Name | 4-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 | 41.19800000000001 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
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.
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.
