4-Bromobenzonitrile
Catalog Number
ACM623007
CAS
623-00-7
IUPAC Name
4-bromobenzonitrile
Synonyms
4-Bromocyanobenzene
Application
4-Bromobenzonitrile serves primarily as a versatile reagent and solvent in various chemical reactions. Notably, it facilitates the synthesis of complex organic compounds, such as 4-isopropoxy-benzonitrile, achieved through a reaction with 2-propanol and NaH under palladium catalysis, and yielding a significant 80% output. Additionally, its role in producing 4-cyanobiphenyl demonstrates its utility in flow injection microreactors, attaining a noteworthy yield of 67% without the need for added bases. Furthermore, in Palladium-catalysed arylation processes, 4-bromobenzonitrile is employed to modify thiophene derivatives, showcasing its adaptability and effectiveness in advancing chemical synthesis applications.
Molecular Weight
182.02
Molecular Formula
C7H4BrN
Product Information
Canonical SMILES
C1=CC(=CC=C1C#N)Br
InChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChI Key
HQSCPPCMBMFJJN-UHFFFAOYSA-N
Boiling Point
236 °C
Melting Point
113 °C
Flash Point
130°C
Purity
>97.0%(GC)
Density
1,562 g/cm³
Appearance
White to Light yellow powder to crystal
Complexity
127
Exact Mass
180.95271g/mol
Hazard Statements
H301 : Toxic if swallowed.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
Heavy Atom Count
9
MDL Number
MFCD00001811
Monoisotopic Mass
180.95271g/mol
Precautionary Statements
P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P405 : Store locked up.
Reaxys Registry Number
2041518
Rotatable Bond Count
0
Signal Word
Danger
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