4-Iodobenzoic Acid

• CAS: 619-58-9
• Catalog Number: ACM619589
• Category: Other Products
• Molecular Weight: 248.02
• Molecular Formula: C7H5IO2
• IUPAC Name: 4-iodobenzoic acid
• Canonical SMILES: C1=CC(=CC=C1C(=O)O)I
• InChI: InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
• InChI Key: GHICCUXQJBDNRN-UHFFFAOYSA-N
• Appearance: White to Light yellow to Light orange powder to crystal
• Complexity: 128
• Covalently-Bonded Unit Count: 1
• EC Number: 210-603-2
• Exact Mass: 247.93343g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 10
• MDL Number: MFCD00002533
• Monoisotopic Mass: 247.93343g/mol
• NSC Number: 3773
• Precautionary Statements: 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.
• Rotatable Bond Count: 1
• Signal Word: Warning
• UNII: IPO4LYQ1EN
• XLogP3: 3

Synthetic Use

Upstream Synthesis Route 1

• 64-18-6
• 591-50-4

• 619-58-9
• 88-67-5
• 618-51-9

Reference: [1] Organic Letters, 2004, vol. 6, # 14, p. 2437 - 2439

Downstream Synthesis Route 1

• 186581-53-3
• 619-58-9

• 31827-94-8

Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 13, p. 5191 - 5193

Downstream Synthesis Route 2

• 619-58-9
• 1692-15-5

• 4385-76-6

Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 27, p. 5095 - 5098

Downstream Synthesis Route 3

• 619-58-9

• 35674-27-2

Reference: [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 4323 - 4326

Downstream Synthesis Route 4

• 628-09-1
• 619-58-9

• 14091-44-2

Reference: [1]Organic and Biomolecular Chemistry,2012,vol. 10,p. 1896 - 1904

Downstream Synthesis Route 5

• 6962-92-1
• 619-58-9

• 14091-51-1

Reference: [1]Journal of medicinal chemistry,1966,vol. 9,p. 973 - 974

* For details of the synthesis route, please refer to the original source to ensure accuracy.