Description

m-(Trifluoromethyl)nitrobenzene (CAS 98-46-4) is a high-purity aromatic compound with the molecular formula C₇H₄F₃NO₂, widely used in organic synthesis and pharmaceutical research. This yellow crystalline solid, also known as 1-nitro-3-(trifluoromethyl)benzene, features a nitro group and a trifluoromethyl group in the meta position, offering unique reactivity for electrophilic substitution and fluorination reactions. With a molecular weight of 191.11 g/mol and a melting point of 38-40°C, it is soluble in organic solvents like ethanol and acetone but insoluble in water. Ideal for advanced chemical synthesis, it is rigorously tested for purity (typically ≥98% by GC) and packaged under inert conditions to ensure stability. Suitable for use in pharmaceutical intermediates, agrochemicals, and material science applications.

Properties

• CAS Number: 98-46-4
• Complexity: 199
• IUPAC Name: 1-nitro-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
• InChI Key: WHNAMGUAXHGCHH-UHFFFAOYSA-N
• Exact Mass: 191.01941286
• Molecular Formula: C7H4F3NO2
• Molecular Weight: 191.11
• SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F
• Topological: 45.8
• Monoisotopic Mass: 191.01941286
• Physical Description: 3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water.
• Color/Form: PALE STRAW, THIN OILY LIQ
• Odor: AROMATIC ODOR
• Boiling Point: 397 °F at 760 mmHg
• Melting Point: 27.7 °F
• Flash Point: 214 °F
• Solubility: Insoluble
• Density: 1.437 at 59.9 °F – Denser than water; will sink
• Vapor Density: 6.59
• Vapor Pressure: 0.25 [mmHg]
• Viscosity: 2.35 CENTIPOISES @ 100 °F
• Synonyms: 3-Nitrobenzotrifluoride, 98-46-4, 1-Nitro-3-(trifluoromethyl)benzene, m-Nitrobenzotrifluoride, m-Nitrotrifluorotoluene, 3-(Trifluoromethyl)nitrobenzene, Benzene, 1-nitro-3-(trifluoromethyl)-, 1,3-Nitrobenzotrifluoride, 3-Trifluoromethylnitrobenzene, m-Nitrotrifluortoluol, USAF MA-5, M-(TRIFLUOROMETHYL)NITROBENZENE, 3-Nitro-alpha,alpha,alpha-trifluorotoluene, NSC 10313, m-Nitrotrifluortoluol [German], CCRIS 2814, HSDB 4250, alpha,alpha,alpha-Trifluoro-3-nitrotoluene, EINECS 202-670-1, GU6L7C6HW3, alpha,alpha,alpha-Trifluoronitrotoluene, DTXSID9025794, alpha,alpha,alpha-Trifluoro-m-nitrotoluene, AI3-07485, Toluene, alpha,alpha,alpha-trifluoro-m-nitro-, Toluene, 3-nitro-alpha,alpha,alpha-trifluoro-, NSC-10313, Toluene, .alpha.,.alpha.,.alpha.-trifluoro-m-nitro-, 5-NITROBENZOTRIFLUORIDE, DTXCID205794, .alpha.,.alpha.,.alpha.-Trifluoro-3-nitrotoluene, .alpha.,.alpha.,.alpha.-Trifluoro-m-nitrotoluene, Toluene, 3-nitro-.alpha.,.alpha.,.alpha.-trifluoro-, M-(TRIFLUOROMETHYL)NITROBENZENE [HSDB], .alpha.,.alpha.,.alpha.-Trifluoronitrotoluene, M-NITROTRIFLUORTOLUOL (GERMAN), mNitrotrifluortoluol, mNitrobenzotrifluoride, mNitrotrifluorotoluene, 3Nitrobenzotrifluoride, 3Trifluoromethylnitrobenzene, 1Nitro3(trifluoromethyl)benzene, M-NITROFLUOROMETHYL BENZENE, Benzene, 1nitro3(trifluoromethyl), alpha,alpha,alphaTrifluoronitrotoluene, alpha,alpha,alphaTrifluoromnitrotoluene, Toluene, 3nitroalpha,alpha,alphatrifluoro, Toluene, alpha,alpha,alphatrifluoromnitro, m-Nitro-alpha,alpha,alpha-trifluorotoluene, 3-(TRIFLUOROMETHYL)-1-NITROBENZENE, 3-NITRO-1-(TRIFLUOROMETHYL)BENZENE, Toluene, alpha,alpha,alpha-trifluoro-m-nitro-(8CI), 202-670-1, inchi=1/c7h4f3no2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4, 3-Nitro-a,a,a-trifluorotoluene, MFCD00007260, UNII-GU6L7C6HW3, 3-nitro-trifluorotoluene, WLN: WNR CXFFF, UN 2306 (Salt/Mix), SCHEMBL146794, SCHEMBL439710, SCHEMBL973620, 3-Nitrobenzotrifluoride, 97%, SCHEMBL1138594, SCHEMBL4683853, CHEMBL1906156, 1-trifluoromethyl-3-nitrobenzene, 1-nitro-3-trifluoromethyl-benzene, NSC10313, Tox21_200760, SBB063120, .alpha.,.alpha.-Trifluoronitrotoluene, AKOS003630652, CAS-98-46-4, NCGC00091713-01, NCGC00091713-02, NCGC00258314-01, .alpha.,.alpha.-Trifluoro-m-nitrotoluene, AC-10906, AS-12820, A5541, N0280, NS00041241, ST50405244, Toluene,.alpha.,.alpha.-trifluoro-m-nitro-, EN300-207713, 3-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene, m-Nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene, Q27279290, 1,3,5-trifluoro-2-methyl-4-nitrobenzene;3-Nitrobenzotrifluoride, 3-Nitro-alpha,alpha,alpha-trifluorotoluene, 3-(Trifluoromethyl)nitrobenzene, 1-Nitro-3-(trifluoromethyl)benzene; 3-Nitro-alpha,alpha,alpha-trifluorotoluene; alpha,alpha,alpha-Trifluoro-3-nitrotoluene

Application

m-(Trifluoromethyl)nitrobenzene serves as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals due to its electron-withdrawing trifluoromethyl group. It is utilized in cross-coupling reactions to create complex aromatic compounds for drug discovery. Researchers also employ it in the development of liquid crystals and specialty polymers, leveraging its thermal and chemical stability. Its nitro group facilitates further functionalization, making it valuable in multi-step synthetic routes.

Safety and Hazards

GHS Hazard Statements

• H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (97.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H335 (93%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (97.7%)
• Skin Irrit. 2 (98.8%)
• Eye Irrit. 2 (98.8%)
• Acute Tox. 2 (97.7%)
• STOT SE 3 (93%)

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