HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 3-bromo-4-methylbenzoate
Methyl 3-bromo-4-met · METHYL 4-BROMO-M-TOLUATE · METHYL 3-BROMO-P-TOLUATE · METHYL 3-BROMO-4-METHYLBENZOATE · 3-BROMO-4-METHYL METHYL BENZOATE · Methyl3-Bromo-4-methylbenzoate>3-BroMo-p-toluic acid Methyl ester · 4-BROMO-M-TOLUIC ACID METHYL ESTER · Methyl 3-bromo-4-methylbenzoate ,98%
Identifiers & Physical Properties
| CAS No. | 104901-43-1 |
|---|---|
| Molecular formula | C9H9BrO2 |
| Average molar mass | 229.07 g/mol |
| Monoisotopic mass | 227.97859163 g/mol |
| SMILES | COC(=O)c1ccc(C)c(Br)c1 |
| InChIKey | MASRAGFWFYHMFI-UHFFFAOYSA-N |
| PubChem CID | 7015747 |
| EC No. | 600-619-1 |
| DTXSID | DTXSID70426758 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 170 |
| Melting point | 38-44 °C(lit.) |
| Boiling point | 130°C/0.1mmHg(lit.) |
| Density | 1.433±0.06 g/cm3(Predicted) |
| Refractive index | 1.5570 to 1.5610 |
| Flash point | >230 °F |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | Soluble in dimethyl sulfoxide. |
| Physical state | clear liquid |
| Color | Colorless to Light orange to Yellow |
| InChI | InChI=1S/C9H9BrO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3 |
| InChIKey | MASRAGFWFYHMFI-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(C)C(Br)=C1 |
| CAS DataBase Reference | 104901-43-1(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 2916399090 |
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | 3 |
| Customs code | 2916399090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
It is a pharmaceutical intermediate.