HuagongsheHuagongshe Chemistry Print Report · For research reference only
P-Nitrobenzotrifluoride
1-Nitro-4-(trifluoromethyl)benzene · 4-NitrobenzotrifL · TIMTEC-BB SBB008524 · nitrobenzotrifluorides · p-nitrotrifluorotoluene · 4-NITROBENZOTRIFLUORIDE · p-Nitrobenzotrifluoride · 4-Nitrotrifluorotoluene
Identifiers & Physical Properties
| CAS No. | 402-54-0 |
|---|---|
| Molecular formula | C7H4F3NO2 |
| Average molar mass | 191.11 g/mol |
| Monoisotopic mass | 191.01941286 g/mol |
| SMILES | O=[N+]([O-])c1ccc(C(F)(F)F)cc1 |
| InChIKey | XKYLCLMYQDFGKO-UHFFFAOYSA-N |
| PubChem CID | 9821 |
| EC No. | 206-948-3 |
| DTXSID | DTXSID0075281 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 45.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 191 |
| Physical Description | P-nitrobenzotrifluoride appears as a thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals. |
| Melting point | 38-40 °C (lit.) |
| Boiling point | 81-83 °C/10 mmHg (lit.) |
| Density | 1.3910 (estimate) |
| Flash point | 191 °F |
| Solubility | soluble in Methanol |
| Physical state | Crystalline Powder, Crystals or Crystalline Mass |
| Color | White to yellow |
| Exposure limits | ACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3 |
| Stability | Stable. Incompatible with strong bases, strong oxidizing agents, strong reducing agents. |
| InChI | 1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H |
| InChIKey | XKYLCLMYQDFGKO-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(cc1)C(F)(F)F |
| CAS DataBase Reference | 402-54-0(CAS DataBase Reference) |
| NIST Chemistry Reference | 4-Nitro-alpha,alpha,alpha-trifluorotoluene(402-54-0) |
| EPA Substance Registry System | Benzene, 1-nitro-4-(trifluoromethyl)- (402-54-0) |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS06 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H319-H330-H335 |
| GHS precautionary statements | P260-P264-P301+P312-P302+P352-P304+P340+P310-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | T+,T,Xi |
| Risk statements (R) | 22-26-36/37/38-21/22 |
| Safety statements (S) | 26-28-36/37-45-36/37/39-28A |
| UN transport number | UN 3431 6.1/PG 2 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Toxic/Irritant |
| Hazard class | 6.1Acute Tox. 2 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Packing group | II |
| Customs code | 29049090 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Limited quantities | 0.5 Kg (solid) |
| Excepted quantities | Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (11.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (97.8%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| DOT label | Poison |
| Fire hazards | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Combustible material: may burn but does not ignite readily. Containers may explode when heated. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2024) |
| Health hazards | Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024) |
| Reactive group | Hydrocarbons, AromaticNitro, Nitroso, Nitrate, and Nitrite Compounds, OrganicFluorinated Organic Compounds |
Applications & Uses
General Description
A thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.