Description

1-Bromo-4-nitrobenzene (CAS No. 586-78-7) is a high-purity aromatic compound with the molecular formula C₆H₄BrNO₂, widely utilized in organic synthesis and pharmaceutical research. This yellow crystalline solid exhibits excellent reactivity as an electrophile in nucleophilic substitution reactions, making it a valuable intermediate for the preparation of advanced chemical derivatives. With a melting point of 125-127°C and a molecular weight of 202.01 g/mol, it is rigorously tested for purity (typically ≥98%) via HPLC and GC analysis to ensure consistency for sensitive applications. Proper storage in a cool, dry place under inert conditions is recommended to maintain stability. Suitable for use in Suzuki couplings, Grignard reactions, and as a precursor for dyes, agrochemicals, and liquid crystals.

Properties

• CAS Number: 586-78-7
• Complexity: 126
• IUPAC Name: 1-bromo-4-nitro-benzene
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
• InChI Key: ZDFBKZUDCQQKAC-UHFFFAOYSA-N
• Exact Mass: 200.94254
• Molecular Formula: C6H4BrNO2
• Molecular Weight: 202.01
• SMILES: C1=CC(=CC=C1[N+](=O)[O-])Br
• Topological: 45.8
• Monoisotopic Mass: 200.94254
• Physical Description: Cream colored or brown powder;
• Vapor Pressure: 0.00989 [mmHg]
• Synonyms: 1-Bromo-4-nitrobenzene, 586-78-7, Benzene, 1-bromo-4-nitro-, CCRIS 3115, AI3-15384, NSC 3526, EINECS 209-583-8, DTXSID7060415, pBromonitrobenzene, pNitrobromobenzene, 4bromonitrobenzene, 4Nitrobromobenzene, pNitrophenyl bromide, 4Nitrophenyl bromide, Benzene, 1bromo4nitro, DTXCID6042442, 209-583-8, inchi=1/c6h4brno2/c7-5-1-3-6(4-2-5)8(9)10/h1-4, 4-Bromonitrobenzene, P-BROMONITROBENZENE, 4-Nitrobromobenzene, p-Nitrobromobenzene, 4-bromo-1-nitrobenzene, 1-bromo-4-nitro-benzene, MFCD00007280, 4-Nitro-bromobenzene, NSC-3526, 4-Nitrophenyl bromide, p-Nitrophenyl bromide, p-nitrophenylbromide, p-bromo nitrobenzene, p-nitro-bromobenzene, 4-bromo nitrobenzene, 4-bromo-nitrobenzene, 4-bromonitro benzene, para-bromonitrobenzene, para-nitrobromobenzene, 1-bromo4-nitrobenzene, 4-(nitro)bromobenzene, 4-nitrobenzene bromide, 2-bromo-5-nitrobenzene, 4-(nitro)-bromobenzene, 1-Bromo 4-nitrobenzene, 4-(nitro) -bromobenzene, 1-bromanyl-4-nitro-benzene, SCHEMBL85535, ghl.PD_Mitscher_leg0.924, SCHEMBL193215, SCHEMBL6047839, W2D6WLV889, 1-Bromo-4-nitrobenzene, 99%, NSC3526, STR03424, p-Nitrobromobenzene, liquid or solid, SBB060983, STK291012, AKOS000119958, FB139867, DB-019086, B0624, CS-0000011, NS00033994, ST50406732, EN300-19631, A831977, Q63396463, F9995-1646, Z104474532, p-Nitrobromobenzene, liquid or solid [UN2732] [Keep away from food]

Application

1-Bromo-4-nitrobenzene serves as a key intermediate in the synthesis of pharmaceuticals, particularly in the production of active pharmaceutical ingredients (APIs) and contrast agents. It is employed in cross-coupling reactions (e.g., Suzuki-Miyaura) to construct biaryl compounds for material science applications. Researchers also utilize it as a precursor for nitro-substituted liquid crystals and dyes in optoelectronic devices.

Safety and Hazards

GHS Hazard Statements

• H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (18.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (18.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H373 (14.6%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Precautionary Statements

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

Hazard Classes and Categories

• Acute Tox. 4 (97.9%)
• Acute Tox. 4 (16.7%)
• Skin Irrit. 2 (18.8%)
• Eye Irrit. 2 (18.8%)
• Acute Tox. 4 (16.7%)
• STOT SE 3 (16.7%)
• STOT RE 2 (14.6%)

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