S-(2,4-Dinitrophenyl)Mercapturic Acid
[CAS# 35897-25-7]

Identification

• Name: S-(2,4-Dinitrophenyl)Mercapturic Acid
• Synonyms: (2R)-2-Acetamido-3-(2,4-Dinitrophenyl)Sulfanyl-Propanoic Acid; (2R)-2-Acetamido-3-[(2,4-Dinitrophenyl)Thio]Propanoic Acid; (2R)-2-Acetamido-3-[(2,4-Dinitrophenyl)Thio]Propionic Acid
• Molecular Formula: C₁₁H₁₁N₃O₇S
• Molecular Weight: 329.28
• CAS Registry Number: 35897-25-7
• SMILES: [C@H](NC(=O)C)(CSC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1)C(O)=O
• InChI: 1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
• InChIKey: DKCMLZRPNSABAR-QMMMGPOBSA-N

Properties

• Density: 1.574g/cm³ (Cal.)
• Boiling point: 619.128°C at 760 mmHg (Cal.)
• Flash point: 328.237°C (Cal.)