3-(4-Methanesulfonylbenzoyl)Propionic Acid
[CAS# 7028-79-7]

Identification

• Name: 3-(4-Methanesulfonylbenzoyl)Propionic Acid
• Synonyms: 4-(4-Methylsulfonylphenyl)-4-Oxo-Butanoic Acid; 4-Keto-4-(4-Mesylphenyl)Butyric Acid; St5408149
• Molecular Formula: C₁₁H₁₂O₅S
• Molecular Weight: 256.27
• CAS Registry Number: 7028-79-7
• SMILES: C1=CC(=CC=C1C(CCC(O)=O)=O)[S](C)(=O)=O
• InChI: 1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: LOIRMIGGBFNYOZ-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Melting point: 168-172°C (Expl.)
• Boiling point: 541.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 281.3±30.1°C (Cal.)

Safety Data

• Safety Code: S26;S37
• Risk Code: R36/37/38
• Hazard Symbol: X
• Safety Description: IRRITANT

References

• (1): D. E. Lynch and I. McClenaghan. 3-[4-(Methylsulfonyl)benzoyl]propionic acid, Acta Cryst. (2002). E58, o729-o730