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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
Names and Synonyms:
Isophthaloyl Chloride
1,3-Benzenedicarbonyl dichloride
Isophthaloyl chloride
1,3-Benzenedicarbonyl chloride
Isophthalic acid chloride
Isophthalic acid dichloride
Isophthaloyl dichloride
Isophthalyl chloride
Isophthalyl dichloride
m-Phthalic dichloride
m-Phthaloyl chloride
Isophthalic chloride
m-Benzenedicarbonyl chloride
Isothaloyl chloride
m-Phthaloyl dichloride
1,3-Bis(chlorocarbonyl)benzene
1,3-Di(chlorocarbonyl)benzene
NSC 41884
Identifiers:
SMILES:
O=C(Cl)c1cccc(C(=O)Cl)c1
InChI:
InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H
Key Properties
Boiling Point
276 °C
CAS Common Chemistry
Melting Point
43-44 °C
CAS Common Chemistry
Density
1.39 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.02 g/mol | CAS Common Chemistry |
| 203.02399999999997 g/mol | RDKit | |
| 201.958834728 g/mol | RDKit | |
| Density | 1.39 g/cm³ | CAS Common Chemistry |
| 1.3880 g/cm3 @ Temp: 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 |
| Molar Refractivity | 46.80900000000001 | RDKit |
