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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 Weight:
152.149 g/mol
Names and Synonyms:
3-Methoxybenzoic Acid
NSC 9264
NSC 27014
3-Anisic acid
m-Methoxybenzoic acid
3-Methoxybenzoic acid
m-Anisic acid
Benzoic acid, 3-methoxy-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-boiling-point | 170 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)C=1C=CC=C(OC)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=XHQZJYCNDZAGLW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 107 °C | Legacy Database | |
| cas-name | 3-Methoxybenzoic acid | Legacy Database | |
| LogP | 1.3934 | RDKit | |
| Molecular | Molecular Weight | 152.149 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Molar | Molar Refractivity | 39.953300000000006 | RDKit |
