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Molecule
Terephthaloyl Chloride
CAS: 100-20-9 · C8H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-20-9
- Molecular Formula
- C8H4Cl2O2
- Molecular Mass
- 203.02 g/mol
Identifiers
CAS Registry Number
100-20-9
SMILES
O=C(Cl)c1ccc(C(=O)Cl)cc1
InChI Key
LXEJRKJRKIFVNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H
Names and Synonyms
- Terephthaloyl Chloride Common Name
- 1,4-Benzenedicarbonyl dichloride Synonym
- Terephthaloyl chloride Synonym
- Terephthaloyl dichloride Synonym
- p-Phthaloyl chloride Synonym
- Terephthalic acid dichloride Synonym
- p-Phthaloyl dichloride Synonym
- Terephthalic acid chloride Synonym
- Terephthalic dichloride Synonym
- p-Phenylenedicarbonyl dichloride Synonym
- 1,4-Benzenedicarbonyl chloride Synonym
- Benzene 1,4-dicarboxylic acid dichloride Synonym
- 1,4-Bis(chlorocarbonyl)benzene Synonym
- 1,4-Di(chlorocarbonyl)benzene Synonym
- NSC 41885 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.02 g/mol | CAS Common Chemistry |
| 203.024 g/mol | RDKit | |
| 203.018 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Terephthaloyl_chloride | CAS Common Chemistry |
| Boiling Point | 259 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=C(C=C1)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=LXEJRKJRKIFVNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | Terephthaloyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.4446000000000003 | RDKit |
| 2.4446 | RDKit | |
| Molar Refractivity | 46.80900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 201.958834728 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 203.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2O2.
