Description

4-Chloro-3-nitrobenzotrifluoride (CAS No. 121-17-5) is a high-purity aromatic compound with the molecular formula C₇H₃ClF₃NO₂. Also known by its IUPAC name 1-chloro-2-nitro-4-(trifluoromethyl)benzene, this chemical is a versatile intermediate in organic synthesis and pharmaceutical research. Its unique structure, featuring a chloro, nitro, and trifluoromethyl functional group on a benzene ring, makes it valuable for constructing complex molecules. Suitable for use in cross-coupling reactions, nucleophilic substitutions, and as a precursor for agrochemicals or pharmaceuticals. Available in >98% purity (GC), this compound is rigorously tested for quality and consistency, ensuring reliable performance in research and industrial applications. Store in a cool, dry place away from light and moisture.

Properties

• CAS Number: 121-17-5
• Complexity: 228
• IUPAC Name: 1-chloro-2-nitro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
• InChI Key: TZGFQIXRVUHDLE-UHFFFAOYSA-N
• Exact Mass: 224.9804405
• Molecular Formula: C7H3ClF3NO2
• Molecular Weight: 225.55
• SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl
• Topological: 45.8
• Monoisotopic Mass: 224.9804405
• Physical Description: 3-nitro-4-chlorobenzotrifluoride appears as a colorless to dark-colored liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.
• Boiling Point: 432.7 °F at 760 mmHg
• Melting Point: 27.5 °F
• Solubility: Insoluble
• Density: 1.542 at 59.9 °F – Denser than water; will sink
• Synonyms: 4-CHLORO-3-NITROBENZOTRIFLUORIDE, 1-Chloro-2-nitro-4-(trifluoromethyl)benzene, 3-Nitro-4-chlorobenzotrifluoride, 2-Nitro-4-trifluoromethylchlorobenzene, Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-, 3-Nitro-4-chlorotrifluoromethylbenzene, 4-Chloro-3-nitrobenzylidyne fluoride, NSC 8760, 4-Chloro-3-nitro-alpha,alpha,alpha-trifluorotoluene, Benzotrifluoride, 4-chloro-3-nitro-, 2-Chloro-5-trifluoromethylnitrobenzene, CCRIS 2817, HSDB 4257, EINECS 204-451-6, UN2307, BRN 0523986, DTXSID2024799, 3-Nitro-4-chloro-alpha,alpha,alpha-trifluorotoluene, 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene, AI3-26184, UNII-82344306TN, NSC-8760, 3-Nitro-4-(chloro)trifluoromethylbenzene, DTXCID104799, EC 204-451-6, 4-05-00-00857 (Beilstein Handbook Reference), Toluene, 4-chloro-3-nitro-alpha,alpha,alpha-trifluoro-, UN 2307, 4-Chloro-3-nitro-.alpha.,.alpha.,.alpha.-trifluorotoluene, 4-TRIFLUOROMETHYL-2-NITROCHLOROBENZENE, 4-CHLORO-3-NITROBENZOTRIFLUORIDE [HSDB], 3-Nitro-4-chloro-.alpha.,.alpha.,.alpha.-trifluorotoluene, 4-Chloro-.alpha.,.alpha.,.alpha.-trifluoro-3-nitrotoluene, Toluene, 4-chloro-3-nitro-.alpha.,.alpha.,.alpha.-trifluoro-, 3Nitro4chlorobenzotrifluoride, Benzotrifluoride, 4chloro3nitro, 4Chloro3nitrobenzylidyne fluoride, NITROCHLOROBENZOTRIFLUORIDE, 2Nitro4trifluoromethylchlorobenzene, 3Nitro4chlorotrifluoromethylbenzene, 2Chloro5(trifluoromethyl)nitrobenzene, 4Chloro3nitro1(trifluoromethyl)benzene, Benzene, 1chloro2nitro4(trifluoromethyl), PARA-CHLORO-META-NITROTRIFLUOROTOLUENE, 3Nitro4chloroalpha,alpha,alphatrifluorotoluene, 4Chloro3nitroalpha,alpha,alphatrifluorotoluene, 4Chloroalpha,alpha,alphatrifluoro3nitrotoluene, Toluene, 4chloroalpha,alpha,alphatrifluoro3nitro, 2-CHLORO-5-(TRIFLUOROMETHYL)-1-NITROBENZENE, 2-NITRO-4-(TRIFLUOROMETHYL)-1-CHLOROBENZENE, 3-NITRO-4-CHLORO-1-(TRIFLUOROMETHYL)BENZENE, tzgfqixrvuhdle-uhfffaoysa-n, 121-17-5, 2-Chloro-5-(trifluoromethyl)nitrobenzene, 4-Chloro-3-nitro-a,a,a-trifluorotoluene, 4-Chloro-3-nitro-1-(trifluoromethyl)benzene, MFCD00007084, 4-chloro-3-nitrotrifluoromethylbenzene, 2-Nitro-4-(trifluoromethyl)chlorobenzene, CMNT, Toluene, 4-chloro-.alpha.,.alpha.,.alpha.-trifluoro-3-nitro-, 82344306TN, CAS-121-17-5, Toluene, 4-chloro-alpha,alpha,alpha-trifluoro-3-nitro-, 4-chloro-1-trifluoromethyl-3-nitro-benzene, MLS002454377, SCHEMBL140068, CHEMBL1723690, SCHEMBL29052774, NSC8760, 4-chloro-3-nitro-benzotrifluoride, 4-chloro-3-nitrobenzo-trifluoride, 3-Nitro-4-chloro-benzotrifluoride, HMS3039H03, 4-chloro- 3-nitro-benzotrifluoride, Tox21_201833, Tox21_303339, SBB009923, STL264265, AKOS000120171, CS-W001073, FC05661, 2-chloro-5-trifluoromethyl-nitrobenzene, 4-Chloro-3-nitrobenzotrifluoride, 97%, (3-Nitro-4-chlorophenyl)trifluoromethane, NCGC00091167-01, NCGC00091167-02, NCGC00257234-01, NCGC00259382-01, AC-10902, PD013788, PS-10522, SMR001371997, ST060477, 1-chloro-2-nitro-4-trifluoromethylbenzene, 1-Chloro-4-trifluoromethyl-2-nitrobenzene, 2-chloro-1-nitro-5-trifluoromethylbenzene, 2-nitro-4-trifluoromethyl-1-chlorobenzene, 4-chloro-3-nitro-1-trifluoromethylbenzene, 1-Chloro-2-nitro-4-trifluoromethyl-benzene, 4-chloro-3-nitro-1-trifluoromethyl-benzene, A2547, NS00006779, Toluene,.alpha.,.alpha.-trifluoro-3-nitro-, EN300-17932, 1-Chloro-2-nitro-4-(trifluoromethyl)benzene #, E78890, 6-CHLORO-3-(TRIFLUOROMETHYL)NITROBENZENE, 4-Chloro-.alpha.,.alpha.-trifluoro-3-nitrotoluene, Q27269296, Z57117625, 3-Nitro-4-chlorobenzotrifluoride [UN2307] [Poison], F0001-0340, 4-chloro-3-nitro-alpha,alpha,alpha-trifluorotoluene;3-Nitro-4-chlorobenzotrifluoride; 4-chloro-a,a,a-trifluoro-3-nitrotoluene

Application

4-Chloro-3-nitrobenzotrifluoride is widely used as a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and specialty chemicals. Its reactive nitro and chloro groups facilitate further functionalization via Suzuki, Heck, or Ullmann-type coupling reactions. Researchers employ this compound in the development of trifluoromethyl-substituted aromatic systems, which are prevalent in bioactive molecules. It also serves as a precursor for dyes, pigments, and advanced materials.

Safety and Hazards

GHS Hazard Statements

• H302 (96.2%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (86.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (86.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (84.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (96.2%)
• Skin Irrit. 2 (86.8%)
• Eye Irrit. 2A (86.8%)
• STOT SE 3 (84.9%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.