A6151012
3-Nitrobenzotrifluoride , 97% , 98-46-4
Synonym(s):
3-Nitro-α,α,α-trifluorotoluene
CAS NO.：98-46-4
Empirical Formula: C7H4F3NO2
Molecular Weight: 191.11
MDL number: MFCD00007260
EINECS: 202-670-1
Update time: 2022-07-08
PRODUCT Properties
| Melting point: | -5 °C |
| Boiling point: | 200-205 °C(lit.) |
| Density | 1.436 g/mL at 25 °C(lit.) |
| refractive index | n |
| Flash point: | 190 °F |
| form | clear liquid |
| color | Colorless to Yellow to Green |
| Water Solubility | 0.4 g/L (20 ºC) |
| BRN | 2051362 |
| Henry's Law Constant | 5.3×10-2 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| Exposure limits | ACGIH: TWA 2.5 mg/m3 NIOSH: IDLH 250 mg/m3 |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H |
| InChIKey | WHNAMGUAXHGCHH-UHFFFAOYSA-N |
| SMILES | C1([N+]([O-])=O)=CC=CC(C(F)(F)F)=C1 |
| CAS DataBase Reference | 98-46-4(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzene, 1-nitro-3-(trifluoromethyl)-(98-46-4) |
| EPA Substance Registry System | 3-Nitrobenzotrifluoride (98-46-4) |
Description and Uses
3-Nitrobenzotrifluoride is used as an intermediate in pharmaceuticals, pesticides, dyes, and as a raw material for organic synthesis. 3-Trifluoromethylnitrobenzene is an intermediate for the herbicides fluroxypyr, fluroxypyr, and pyrfluaniline, and also an intermediate for pharmaceuticals such as benzylfluthiazide, butyl flufenoxuron, monoflurane, fluxalen, monoflurane ethyl ester, trifluorothiazide, fluphenazine, and trifluoropromethazine.
Safety
| Symbol(GHS) |  GHS06 |
| Signal word | Danger |
| Hazard statements | H330-H302-H315-H319-H412 |
| Precautionary statements | P501-P273-P260-P270-P271-P264-P280-P284-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P310-P403+P233-P405 |
| target organs | Respiratory system |
| PPE | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard Codes | T+,T,Xi |
| Risk Statements | 22-26-36/37/38-52/53-21/22 |
| Safety Statements | 26-28-36/37-45-61-36/37/39-28A |
| RIDADR | UN 2306 6.1/PG II (NITROBENZOTRIFLUORIDES, LIQUID) |
| RIDADR | UN 3431 6.1/PG II (NITROBENZOTRIFLUORIDES, SOLID) |
| WGK Germany | 2 |
| RTECS | XT3500000 |
| Hazard Note | Highly Toxic/Irritant |
| TSCA | TSCA listed |
| HazardClass | 6.1 |
| PackingGroup | II |
| HS Code | 29049090 |
| Storage Class | 6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials |
| Hazard Classifications | Acute Tox. 4 Oral Eye Irrit. 2 Skin Irrit. 2 STOT SE 3 |
| Hazardous Substances Data | 98-46-4(Hazardous Substances Data) |
