HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Isopropylnitrobenzene
4-Nitrocumol · P-NITROCUMENE · 4-NITROCUMENE · Cumene, p-nitro- · PARA-NITROCUMENE · 4-Nitrocumene>4-Isopropylmtrobenzene · P-NITROISOPROPYLBENZENE · 4-ISOPROPYLNITROBENZENE
Identifiers & Physical Properties
| CAS No. | 1817-47-6 |
|---|---|
| Molecular formula | C9H11NO2 |
| Average molar mass | 165.19 g/mol |
| Monoisotopic mass | 165.07897859 g/mol |
| SMILES | CC(C)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | JXMYUMNAEKRMIP-UHFFFAOYSA-N |
| PubChem CID | 15749 |
| EC No. | 217-326-6 |
| DTXSID | DTXSID6061991 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 154 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Melting point | 35.17°C (estimate) |
| Boiling point | 106-107 °C11 mm Hg(lit.) |
| Density | 1.09 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.537(lit.) |
| Flash point | >230 °F |
| Storage conditions | 2-8°C |
| Physical state | clear liquid |
| Color | Light yellow to Brown |
| Henry's law constant | 2.4×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| Stability | Stable. Incompatible with strong bases, strong oxidizing agents. |
| CAS DataBase Reference | 1817-47-6(CAS DataBase Reference) |
| FDA UNII | 4MYK0B424T |
| EPA Substance Registry System | p-Nitrocumene (1817-47-6) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302+H312+H332 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 2909309090 |
Safety & Regulations
| GHS classification | WarningH315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: Benzene, 1-(1-methylethyl)-4-nitro- |
| Other safety information | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (97.6%) |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| Customs code | 2909309090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36 |
| GHS hazard statements | H302+H312+H332 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501 |
Applications & Uses
Uses
1-ISOPROPYL-4-NITROBENZENE is an intermediate in the production of the herbicide isopropyl urethane.