Ibuprofen
[CAS# 58560-75-1]

Identification

• Name: Ibuprofen
• Synonyms: 2-(4-Isobutylphenyl)Propanoic Acid; 2-(4-Isobutylphenyl)Propionic Acid; 2-(P-Isobutylphenyl)Propionic Acid
• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28
• CAS Registry Number: 58560-75-1
• SMILES: C1=CC(=CC=C1C(C(=O)O)C)CC(C)C
• InChI: 1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
• InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Melting point: 76°C (Expl.)
• Boiling point: 319.6±11.0°C at 760 mmHg (Cal.)
• Flash point: 216.7±14.4°C (Cal.)

Safety Data

• Safety Code: S36/37;S61
• Risk Code: R22;R51/53;R63
• Hazard Symbol: X;N
• Transport Information: UN3077
• Safety Description: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

References

• (1): Zhangjian Huang, Carlos Velázquez, Khaled Abdellatif, Morshed Chowdhury, Sarthak Jain, Julie Reisz, Jenna DuMond, S. Bruce King and Edward Knaus. Acyclic triaryl olefins possessing a sulfohydroxamic acid pharmacophore: synthesis, nitric oxide/nitroxyl release, cyclooxygenase inhibition, and anti-inflammatory studies, Org. Biomol. Chem., 2010, 8, 4124.