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2-Chloro-5-Methoxybenzoic Acid
CAS: 6280-89-3 | C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6280-89-3
Molecular Formula:
C8H7ClO3
Molecular Mass:
186.59 g/mol
Names and Synonyms:
2-Chloro-5-Methoxybenzoic Acid
Benzoic acid, 2-chloro-5-methoxy-
m-Anisic acid, 6-chloro-
2-Chloro-5-methoxybenzoic acid
6-Chloro-m-anisic acid
NSC 6159
Identifiers:
SMILES:
COc1ccc(Cl)c(C(=O)O)c1
InChI:
InChI=1S/C8H7ClO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
172.5-173 °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 | 186.59 g/mol | CAS Common Chemistry |
| 186.594 g/mol | RDKit | |
| 186.008371764 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AQHFCRYZABKUEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172.5-173 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.0468 | RDKit |
| Molar Refractivity | 44.96330000000001 | RDKit |
