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Molecule
O-Anisic Acid
CAS: 579-75-9 · C8H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-75-9
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
579-75-9
SMILES
COc1ccccc1C(=O)O
InChI Key
ILUJQPXNXACGAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
Names and Synonyms
- O-Anisic Acid Common Name
- Benzoic acid, 2-methoxy- Synonym
- o-Anisic acid Synonym
- 2-Methoxybenzoic acid Synonym
- o-Methoxybenzoic acid Synonym
- Salicylic acid methyl ether Synonym
- O-Methylsalicylic acid Synonym
- NSC 3778 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Anisic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ILUJQPXNXACGAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C | CAS Common Chemistry |
| Name | 2-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
