HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 4-Iodo-3-methylbenzoate
METHYL 4-IODO-M-TOLUATE · Methyl 4-iodo-3-methylbenzoate · Methyl4-Iodo-3-methylbenzoate>4-IODO-M-TOLUIC ACID METHYL ESTER · 4-Iodo-3-methylbenzoic acid methyl · 4-IODO-3-METHYLBENZOIC ACID METHYL ESTER · 3-methyl-4-iodobenzoic acid methyl ester · Benzoic acid, 4-iodo-3-methyl-, methyl ester · 4-iodo-3-methyl-Benzoic acid methyl ester (9CI ACI)
Identifiers & Physical Properties
| CAS No. | 5471-81-8 |
|---|---|
| Molecular formula | C9H9IO2 |
| Average molar mass | 276.07 g/mol |
| Monoisotopic mass | 275.96472753 g/mol |
| SMILES | COC(=O)c1ccc(I)c(C)c1 |
| InChIKey | HCSGWQGKCVQIRM-UHFFFAOYSA-N |
| PubChem CID | 231757 |
| EC No. | 676-595-1 |
| DTXSID | DTXSID10282850 |
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 | 59-62°C |
| Boiling point | 106 °C / 4mmHg |
| Density | 1.666±0.06 g/cm3(Predicted) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Solubility | Slightly soluble in methanol. |
| Physical state | powder to crystal |
| Color | White to Light yellow to Light orange |
| Sensitivity | Light Sensitive |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 24/25-37-26 |
| Hazard Note | Harmful |
| Customs code | 29163990 |
Safety & Regulations
| GHS classification | DangerH301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 (83.3%) |
| Customs code | 29163990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| hazard_note | Harmful |
| Safety statements (S) | 24/25-37-26 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
Methyl 4-iodo-3-methylbenzoate is used in the synthesis of novel colchicine-derived nitrate esters as immunosuppressant agents.
Uses
METHYL 4-IODO-3-METHYLBENZOATE is used in the synthesis of novel colchicine-derived nitrate esters