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3-Methoxybenzoic Acid
CAS: 586-38-9 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-38-9
Molecular Formula:
C8H8O3
Molecular Mass:
152.15 g/mol
Names and Synonyms:
3-Methoxybenzoic Acid
Benzoic acid, 3-methoxy-
m-Anisic acid
3-Methoxybenzoic acid
m-Methoxybenzoic acid
3-Anisic acid
NSC 27014
NSC 9264
Identifiers:
SMILES:
COc1cccc(C(=O)O)c1
InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
107 °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 | 152.15 g/mol | CAS Common Chemistry |
| 152.149 g/mol | RDKit | |
| 152.047344116 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 3-Methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.3934 | RDKit |
| Molar Refractivity | 39.953300000000006 | RDKit |
