HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Methoxysalicylic Acid
2-HYDROXY-4-METHOXYBENZOIC ACID · AKOS 210-04 · 4-MethoxysaL · ASISCHEM D13357 · 4-Methoxysalicylic · RARECHEM AL BE 0038 · 4-Methoxysalicylic a · 4-METHOXYSALICILICACID
Identifiers & Physical Properties
| CAS No. | 2237-36-7 |
|---|---|
| Molecular formula | C8H8O4 |
| Average molar mass | 168.15 g/mol |
| Monoisotopic mass | 168.04225874 g/mol |
| SMILES | COc1ccc(C(=O)O)c(O)c1 |
| InChIKey | MRIXVKKOHPQOFK-UHFFFAOYSA-N |
| PubChem CID | 75231 |
| ChEMBL | CHEMBL507095 |
| ChEBI | CHEBI:167809 |
| EC No. | 218-801-0 |
| DTXSID | DTXSID50176906 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| 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 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 120.33 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Melting point | 158-159 °C(lit.) |
| Boiling point | 217.07°C (rough estimate) |
| Density | 1.1816 (rough estimate) |
| Refractive index | 1.4611 (estimate) |
| RTECS number | DH2270000 |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | Powder |
| pKa (acidity coefficient) | 3.22±0.10(Predicted) |
| Color | Off-white to beige |
| InChI | InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) |
| InChIKey | MRIXVKKOHPQOFK-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(OC)C=C1O |
| LogP (partition coefficient) | 2.240 (est) |
| CAS DataBase Reference | 2237-36-7(CAS DataBase Reference) |
| 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 |
| Hazard Note | Irritant |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi,Xn |
| hazard_note | Irritant |
| 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
2-Hydroxy-4-methoxybenzoic acid (4-methoxysalicylic acid) was used in the synthesis of 1,3,4-oxadiazole derivatives.