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Molecule
Isophthaloyl Chloride
CAS: 99-63-8 · C8H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-63-8
- Molecular Formula
- C8H4Cl2O2
- Molecular Mass
- 203.02 g/mol
Identifiers
CAS Registry Number
99-63-8
SMILES
O=C(Cl)c1cccc(C(=O)Cl)c1
InChI Key
FDQSRULYDNDXQB-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H
Names and Synonyms
- Isophthaloyl Chloride Common Name
- 1,3-Benzenedicarbonyl dichloride Synonym
- Isophthaloyl chloride Synonym
- 1,3-Benzenedicarbonyl chloride Synonym
- Isophthalic acid chloride Synonym
- Isophthalic acid dichloride Synonym
- Isophthaloyl dichloride Synonym
- Isophthalyl chloride Synonym
- Isophthalyl dichloride Synonym
- m-Phthalic dichloride Synonym
- m-Phthaloyl chloride Synonym
- Isophthalic chloride Synonym
- m-Benzenedicarbonyl chloride Synonym
- Isothaloyl chloride Synonym
- m-Phthaloyl dichloride Synonym
- 1,3-Bis(chlorocarbonyl)benzene Synonym
- 1,3-Di(chlorocarbonyl)benzene Synonym
- NSC 41884 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.02 g/mol | CAS Common Chemistry |
| 203.02399999999997 g/mol | RDKit | |
| 203.024 g/mol | RDKit | |
| 203.018 g/mol | chempirical lib | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3880 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Boiling Point | 276 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC=CC(=C1)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FDQSRULYDNDXQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | Isophthaloyl 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
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 203.02 g/mol; density = 1.390 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2O2.
