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Phthaloyl Chloride
CAS: 88-95-9 | C8H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-95-9
Molecular Formula:
C8H4Cl2O2
Molecular Mass:
203.02 g/mol
Names and Synonyms:
Phthaloyl Chloride
1,2-Benzenedicarbonyl dichloride
Phthaloyl chloride
Phthalic acid dichloride
Phthalyl chloride
Phthalyl dichloride
Phthalic chloride
1,2-Bis(chlorocarbonyl)benzene
Phthalic dichloride
Phthaloyl dichloride
o-Phthalic acid dichloride
NSC 44611
1,2-Phthaloyl dichloride
o-Phthaloyl dichloride
Identifiers:
SMILES:
O=C(Cl)c1ccccc1C(=O)Cl
InChI:
InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
Key Properties
Boiling Point
281.1 °C
CAS Common Chemistry
Melting Point
15.5 °C
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 | |
| Boiling Point | 281.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=CC1C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=FYXKZNLBZKRYSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15.5 °C | CAS Common Chemistry |
| Name | Phthaloyl 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 |
