HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 3-methyl-2-nitro-, methyl ester
Methyl 3-me · Methyl 3-methyl-2-ni · Methyl?3-methyl-2-nitrobenzoat · METHYL 3-METHYL-2-NITROBENZOATE · Methyl 2-Nitro-3-Methyl benzoate · Methyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?New · Methyl 3-methyl-2-nitrobenzoate ,98% · 3-Methyl-2-nitrobenzoate Methyl ester
Identifiers & Physical Properties
| CAS No. | 5471-82-9 |
|---|---|
| Molecular formula | C9H9NO4 |
| Average molar mass | 195.17 g/mol |
| Monoisotopic mass | 195.05315777 g/mol |
| SMILES | COC(=O)c1cccc(C)c1[N+](=O)[O-] |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| PubChem CID | 79621 |
| EC No. | 690-750-0 |
| DTXSID | DTXSID6063933 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| Topological polar surface area | 72.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 235 |
| Melting point | 72-73°C |
| Boiling point | 286.3±20.0 °C(Predicted) |
| Density | 1+-.0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | Solid |
| Color | White to Almost white |
| InChI | InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3 |
| InChIKey | NJHDBIXFFZVJGZ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O |
| CAS DataBase Reference | 5471-82-9(CAS DataBase Reference) |
| FDA UNII | 67XCE2UHV8 |
| EPA Substance Registry System | Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9) |
| 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 |
| Safety statements (S) | 24/25 |
| TSCA inventory status | TSCA listed |
| Hazard class | IRRITANT |
| Customs code | 29163990 |
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| TSCA inventory status | TSCA listed |
| Customs code | 29163990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
Methyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.