HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 4-nitronaphthyl ether
methyl4-nitronaphthylether · 1-Methoxy-4-nitronaphthalin · 4-Methoxy-1-nitronaphthalene · 1-METHOXY-4-NITRONAPHTHALENE · 1-Nitro-4-methoxynaphthalene · Naphthalene,1-methoxy-4-nitro- · 1-Methoxy-4-nitronaphthalene 99% · 1-Methoxy-4-nitronaphthalene,99%
Identifiers & Physical Properties
| CAS No. | 4900-63-4 |
|---|---|
| Molecular formula | C11H9NO3 |
| Average molar mass | 203.19 g/mol |
| Monoisotopic mass | 203.05824315 g/mol |
| SMILES | COc1ccc([N+](=O)[O-])c2ccccc12 |
| InChIKey | YFJKGPRYPHFGQD-UHFFFAOYSA-N |
| PubChem CID | 78613 |
| EC No. | 225-528-0 |
| DTXSID | DTXSID20197663 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 55.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 238 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Melting point | 83-85 °C (lit.) |
| Boiling point | 341.49°C (rough estimate) |
| Density | 1.2621 (rough estimate) |
| Refractive index | 1.4950 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| Appearance | Light yellow to yellow Solid |
| InChI | InChI=1S/C11H9NO3/c1-15-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7H,1H3 |
| InChIKey | YFJKGPRYPHFGQD-UHFFFAOYSA-N |
| SMILES | C1(OC)=C2C(C=CC=C2)=C([N+]([O-])=O)C=C1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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 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 | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
1-Methoxy-4-nitronaphthalene is used as a reagent in the synthesis of UMI-77 (U700850); a small molecule inhibitor of Mcl-1 which blocks and attenuates pancreatic cell cancer growth. Also an anticancer agent.