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4-Chlorosalicylic Acid
CAS: 5106-98-9 | C7H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5106-98-9
Molecular Formula:
C7H5ClO3
Molecular Mass:
172.57 g/mol
Names and Synonyms:
4-Chlorosalicylic Acid
Benzoic acid, 4-chloro-2-hydroxy-
Salicylic acid, 4-chloro-
4-Chloro-2-hydroxybenzoic acid
4-Chlorosalicylic acid
2-Hydroxy-4-chlorobenzoic acid
p-Chlorosalicylic acid
NSC 15816
Identifiers:
SMILES:
O=C(O)c1ccc(Cl)cc1O
InChI:
InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
Key Properties
Melting Point
211 °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 | 172.57 g/mol | CAS Common Chemistry |
| 172.56699999999998 g/mol | RDKit | |
| 171.9927217 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LWXFCZXRFBUOOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 4-Chlorosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.7437999999999998 | RDKit |
| Molar Refractivity | 40.07610000000001 | RDKit |
