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2,5-Dichloro-1,4-Benzenedicarboxylic Acid
CAS: 13799-90-1 | C8H4Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13799-90-1
Molecular Formula:
C8H4Cl2O4
Molecular Mass:
235.02 g/mol
Names and Synonyms:
2,5-Dichloro-1,4-Benzenedicarboxylic Acid
1,4-Benzenedicarboxylic acid, 2,5-dichloro-
Terephthalic acid, 2,5-dichloro-
2,5-Dichloro-1,4-benzenedicarboxylic acid
2,5-Dichloroterephthalic acid
NSC 59392
2,5-Dichloro-4-carboxybenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(Cl)c(C(=O)O)cc1Cl
InChI:
InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14)
Key Properties
Melting Point
306 °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 | 235.02 g/mol | CAS Common Chemistry |
| 235.022 g/mol | RDKit | |
| 233.948663968 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=C(C=C1Cl)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LMOSYFZLPBHEOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 306 °C | CAS Common Chemistry |
| Name | 2,5-Dichloro-1,4-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.3898 | RDKit |
| Molar Refractivity | 50.3806 | RDKit |
