HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 2-(bromomethyl)benzoate
METHYL 2-BROMOMETHYL BENZOATE · RARECHEM AL BO 0035 · ART-CHEM-BB B019566 · 2-BROMOMETHYL-1-BENZOIC ACID · 2-BroMoMethylbenzoic Methylester · 2-(BROMOMETHYL)BENZOIC ACID METHYL ESTER · o-(Bromomethyl)benzoic acid methyl ester · Benzoic acid, 2-(bromomethyl)-, methyl ester
Identifiers & Physical Properties
| CAS No. | 2417-73-4 |
|---|---|
| Molecular formula | C9H9BrO2 |
| Average molar mass | 229.07 g/mol |
| Monoisotopic mass | 227.97859163 g/mol |
| SMILES | COC(=O)c1ccccc1CBr |
| InChIKey | QKASDIPENBEWBU-UHFFFAOYSA-N |
| PubChem CID | 2734813 |
| EC No. | 815-005-0 |
| DTXSID | DTXSID20370515 |
Chemical & Physical Properties
| XLogP | 2.9 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 3 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 159 |
| Melting point | 32-32.5 °C |
| Boiling point | 114 °C(Press: 0.44 Torr) |
| Density | 1.460±0.06 g/cm3(Predicted) |
| Storage conditions | under inert gas (nitrogen or Argon) at 2-8°C |
| Solubility | Chloroform (Sparingly), Hexane (Slightly) |
| Physical state | Solid |
| Color | White Low Melting |
| InChI | InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3 |
| InChIKey | QKASDIPENBEWBU-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC=C1CBr |
| CAS DataBase Reference | 2417-73-4(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H332-H315-H319-H335-H412 |
| GHS precautionary statements | P260-P280 |
| Customs code | 2916310090 |
Safety & Regulations
| GHS classification | DangerH290 (25%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Met. Corr. 1 (25%) |
| Customs code | 2916310090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302+H332-H315-H319-H335-H412 |
| GHS precautionary statements | P260-P280 |
Applications & Uses
Uses
Methyl 2-Bromomethylbenzoate is a reactant in the preparation of Methyl 2-((4-(2-(2-methylphenoxy)acetyl)piperazin-1-yl)methyl)benzoate with neuroprotective activity.