Description

1-Bromo-3-(trifluoromethyl)benzene (CAS No. 401-78-5) is a high-purity aromatic compound with the molecular formula C₇H₄BrF₃. This specialized chemical is widely utilized in organic synthesis, pharmaceutical research, and material science due to its trifluoromethyl and bromo functional groups, which enhance reactivity and stability. It is supplied as a clear, colorless to pale yellow liquid with a molecular weight of 225.01 g/mol, a boiling point of ~153-155°C, and a density of ~1.63 g/cm³. Ideal for nucleophilic substitution reactions, cross-coupling reactions, and as a building block for agrochemicals and pharmaceuticals. Packaged under inert gas to ensure stability and longevity.

Properties

• CAS Number: 401-78-5
• Complexity: 132
• IUPAC Name: 1-bromo-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
• InChI Key: NNMBNYHMJRJUBC-UHFFFAOYSA-N
• Exact Mass: 223.94485
• Molecular Formula: C7H4BrF3
• Molecular Weight: 225.01
• SMILES: C1=CC(=CC(=C1)Br)C(F)(F)F
• Monoisotopic Mass: 223.94485
• Synonyms: 3-Bromobenzotrifluoride, 401-78-5, 1-Bromo-3-(trifluoromethyl)benzene, m-Bromobenzotrifluoride, 3-(Trifluoromethyl)bromobenzene, Benzene, 1-bromo-3-(trifluoromethyl)-, 3-Bromobenzyltrifluoride, 3-Bromotrifluoromethylbenzene, 3-Brombenzotrifluorid, 3-(Trifluoromethyl)phenyl bromide, m-(Trifluoromethyl)bromobenzene, m-(Trifluoromethyl)phenyl bromide, m-Bromo(trifluoromethyl)benzene, m-Bromo-alpha,alpha,alpha-trifluorotoluene, NSC 9468, 3-Brombenzotrifluorid [Czech], EINECS 206-932-6, BRN 1449557, Toluene, alpha,alpha,alpha-trifluoro-3-bromo-, TOLUENE, m-BROMO-alpha,alpha,alpha-TRIFLUORO-, DTXSID1059947, DTXCID6039714, inchi=1/c7h4brf3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4, 3-Bromo-alpha,alpha,alpha-trifluorotoluene, MFCD00000380, 1-bromo-3-trifluoromethylbenzene, 3-bromo-1-(trifluoromethyl)benzene, NSC-9468, Toluene, m-bromo-.alpha.,.alpha.,.alpha.-trifluoro-, 3-BROMOTRIFLUOROTOLUENE, 1-Bromo-3-trifluoromethyl-benzene, 3-bromo benzotrifluoride, 3-bromo-benzotrifluoride, meta-bromobenzotrifluoride, WLN: FXFFR CE, m-bromotrifluoromethylbenzene, SCHEMBL4661, m-Trifluoromethylbromobenzene, 3-Trifluoromethylbromobenzene, 3-bromo-trifluoromethylbenzene, 3-trifluoromethyl-bromobenzene, m-trifluoromethylphenyl bromide, SCHEMBL132131, SCHEMBL148163, SCHEMBL271476, 3-trifluoromethylphenyl bromide, 3-Bromobenzotrifluoride, 99%, 9A2GF99MK4, SCHEMBL1068722, 2-bromo-4-trifluoromethylbenzene, 3-(trifluoromethyl)-bromobenzene, 3-Bromo-5-trifluoromethylbenzene, 3-trifluoromethyl-1-bromobenzene, NSC9468, SBB096754, AKOS000121505, AC-1780, CS-W019942, FB64582, m-Bromo-.alpha.,.alpha.-trifluorotoluene, 3-bromo-I+/-,I+/-,I+/–trifluorotoluene, B0664, NS00043142, ST45021367, Toluene,.alpha.,.alpha.-trifluoro-3-bromo-, EN300-21162, m-Bromotrifluorotoluene; m-Bromobenzotrifluoride, m-Bromo-.alpha.,.alpha.,.alpha.-trifluorotoluene, Toluene, .alpha.,.alpha.,.alpha.-trifluoro-3-bromo-, F0001-1129, 1-Bromo-3-(trifluoromethyl)benzene, 3-Bromo-alpha,alpha,alpha-trifluorotoluene

Application

1-Bromo-3-(trifluoromethyl)benzene is a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals. It is commonly employed in Suzuki-Miyaura and Grignard reactions to introduce trifluoromethylphenyl groups. Researchers also use it to develop advanced materials, such as OLEDs and polymers, due to its electron-withdrawing properties. Its stability under harsh conditions makes it suitable for high-temperature reactions.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (19.6%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (21.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (19.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Skin Irrit. 2 (19.6%)
• Eye Irrit. 2A (21.6%)
• STOT SE 3 (19.6%)

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