Description

4-Bromobenzonitrile (CAS No. 623-00-7) is a high-purity aromatic nitrile compound with the molecular formula C₇H₄BrN. This white to off-white crystalline solid is a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. With a molecular weight of 182.02 g/mol, it exhibits excellent stability under standard conditions and is soluble in common organic solvents such as ethanol, acetone, and dichloromethane. Our product is rigorously tested to ensure ≥98% purity (GC) and is supplied in secure, chemically resistant packaging to maintain integrity. Ideal for Suzuki coupling reactions, nucleophilic substitutions, and as a precursor for liquid crystals or OLED materials. Hazard statements: H302-H315-H319-H335. Precautionary statements: P261-P305+P351+P338.

Properties

• CAS Number: 623-00-7
• Complexity: 127
• IUPAC Name: 4-bromobenzonitrile
• InChI: InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
• InChI Key: HQSCPPCMBMFJJN-UHFFFAOYSA-N
• Exact Mass: 180.95271
• Molecular Formula: C7H4BrN
• Molecular Weight: 182.02
• SMILES: C1=CC(=CC=C1C#N)Br
• Topological: 23.8
• Monoisotopic Mass: 180.95271
• Synonyms: 4-BROMOBENZONITRILE, 623-00-7, Benzonitrile, 4-bromo-, p-Bromobenzonitrile, Benzonitrile, p-bromo-, 1-Bromo-4-cyanobenzene, AI3-00488, NSC 3978, EINECS 210-764-9, DTXSID60211352, Benzonitrile, p-bromo-(8CI), DTXCID60133843, 210-764-9, inchi=1/c7h4brn/c8-7-3-1-6(5-9)2-4-7/h1-4, 4-CYANOBROMOBENZENE, MFCD00001811, 4-bromo-benzonitrile, 4-cyano-bromobenzene, 4-bromobenzenecarbonitrile, NSC-3978, 4-bromo benzonitrile, 4-bromo-4′-cyanobenzene, 4-Bromocyanobenzene, 4bromobenzonitrile, NSC3978, 4-bromobenzonitirle, 4-bromoben-zonitrile, p-Bromophenyl cyanide, 4-cyanophenyl bromide, 4-(bromo)benzonitrile, WLN: NCR DE, 4-Bromobenzoic acid nitrile, 4-Bromobenzonitrile, 99%, 4-bromanylbenzenecarbonitrile, SCHEMBL154636, SCHEMBL193059, SCHEMBL4171684, CHEMBL3248210, 32L8XG37J4, HMS1790K05, BCP34486, SBB054163, STL298560, AKOS001061123, CS-W004663, FB05466, PB43177, PS-5735, AC-16961, DB-028757, B1426, NS00034997, ST50406341, EN300-07857, A833698, AH-034/32461003, Q63408716, Z55928801, F0001-1666, Benzonitrile, 4-bromo-;p-Bromobenzonitrile;4-Cyanophenyl bromide

Application

4-Bromobenzonitrile serves as a key building block in pharmaceutical synthesis, particularly for angiotensin receptor blockers and kinase inhibitors. In materials science, it’s employed as a precursor for liquid crystalline compounds and photoactive polymers. The compound also finds use in palladium-catalyzed cross-coupling reactions to create biaryl structures for advanced organic electronic materials.

Safety and Hazards

GHS Hazard Statements

• H301 (91.2%): Toxic if swallowed [Danger Acute toxicity, oral]
• H312 (24.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (14%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (26.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (14%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (12.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H412 (22.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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. 3 (91.2%)
• Acute Tox. 4 (24.6%)
• Skin Irrit. 2 (14%)
• Eye Irrit. 2A (26.3%)
• Acute Tox. 4 (14%)
• STOT SE 3 (12.3%)
• Aquatic Chronic 3 (22.8%)

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