HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 5-allyl-3-methoxysalicylate
Methyl 5-allyl-3-met · METHYL 5-ALLYL-3-METHOXYSALICYLATE · Methyl5-Allyl-3-methoxysalicylate>Methyl 5-allyl-3-methoxysalicylate 97% · METHYL 5-ALLYL-2-HYDROXY-3-METHOXYBENZOATE · 5-Allyl-3-methoxysalicylic Acid Methyl Ester · methyl 2-hydroxy-3-methoxy-5-prop-2-enylbenzoate · 5-Allyl-2-hydroxy-3-methoxybenzoic Acid Methyl Ester · 5-ene Propyl-2-Hydroxy-3-MethoxyBenzoic acid methyl ester
Identifiers & Physical Properties
| CAS No. | 85614-43-3 |
|---|---|
| Molecular formula | C12H14O4 |
| Average molar mass | 222.24 g/mol |
| Monoisotopic mass | 222.08920893 g/mol |
| SMILES | C=CCc1cc(OC)c(O)c(C(=O)OC)c1 |
| InChIKey | LYSUGZLJKRSLHM-UHFFFAOYSA-N |
| PubChem CID | 3020842 |
| EC No. | 287-929-7 |
| DTXSID | DTXSID00234843 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 251 |
| Melting point | 54-58 °C (lit.) |
| Boiling point | 174°C/12mmHg(lit.) |
| Density | 1.144±0.06 g/cm3(Predicted) |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | soluble in Toluene |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 10.10±0.23(Predicted) |
| Color | White to Almost white |
| InChI | 1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3 |
| InChIKey | LYSUGZLJKRSLHM-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cc(CC=C)cc(OC)c1O |
| CAS DataBase Reference | 85614-43-3(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xn,Xi |
| Risk statements (R) | 22-36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.5%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Risk statements (R) | 22-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,Xi |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H302-H315-H319-H335 |
| Hazard class | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P270-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Methyl 5-Allyl-3-methoxysalicylate is a reactant in the synthesis of Fallypride (F101115), enterobactin scaffolds and allylic amines.