HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methoxysalicylic acid
2-HYDROXY-3-METHOXYBENZOIC ACID · O-VANILLIC ACID · ortho-vanillic acid · 3-MethoxysaL · 2-VANILLIC ACID · RARECHEM AL BE 0033 · acideorthovanillique · 3-Methoxysalicylic a
Identifiers & Physical Properties
| CAS No. | 877-22-5 |
|---|---|
| Molecular formula | C8H8O4 |
| Average molar mass | 168.15 g/mol |
| Monoisotopic mass | 168.04225873 g/mol |
| SMILES | COc1cccc(C(=O)O)c1O |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| PubChem CID | 70140 |
| ChEMBL | CHEMBL450441 |
| ChEBI | CHEBI:68496 |
| EC No. | 212-888-9 |
| DTXSID | DTXSID20236566 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 66.8 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 168 |
| Physical Description | Solid |
| Melting point | 147-150 °C(lit.) |
| Boiling point | 217.07°C (rough estimate) |
| Density | 1.1816 (rough estimate) |
| Refractive index | 1.4611 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| pKa (acidity coefficient) | 2.85±0.10(Predicted) |
| Physical state | Solid |
| Color | Off-White to Beige |
| BRN | 2209642 |
| InChI | 1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
| InChIKey | AUZQQIPZESHNMG-UHFFFAOYSA-N |
| SMILES | COc1cccc(C(O)=O)c1O |
| LogP (partition coefficient) | 1.940 |
| CAS DataBase Reference | 877-22-5(CAS DataBase Reference) |
| FDA UNII | 3J31Y0E2IM |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 26-37/39-36 |
| Water hazard class (WGK) | 3 |
| RTECS number | BZ4840000 |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.WarningH315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 2 of 47 reports by companies.There are 5 notifications provided by 45 of 47 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Chemical: Benzoic acid, 2-hydroxy-3-methoxy- |
| Hazard Classes and Categories | Skin Irrit. 2 (95.7%)Eye Irrit. 2 (95.7%)STOT SE 3 (93.6%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| RTECS number | BZ4840000 |
| Customs code | 29189900 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-37/39-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
o-Vanillic Acid, is a derivative of Vanillic Acid (V097350), used as a flavoring agent. o-Vanillic Acid, is also a building block used for the synthesis of more complex pharmaceutical compounds such as Warfarin (W498500), and Phenprocoumon (P318820).
Uses
2-Hydroxy-3-methoxybenzoic acid was used as internal standard during the simultaneous quantification of acetylsalicylic acid and its metabolite salicylic acid in human plasma by high-performance liquid chromatography. It was used in large-scale synthesis of 7-methoxy-3(2H)-benzofuranone.