2-Chlorobenzylmercapturic Acid
[CAS# 40379-72-4]

Identification

• Name: 2-Chlorobenzylmercapturic Acid
• Synonyms: (2R)-2-Acetamido-3-[(2-Chlorophenyl)Methylthio]Propanoic Acid; (2R)-2-Acetamido-3-[(2-Chlorobenzyl)Thio]Propionic Acid; O-Chlorobenzylmercapturic Acid
• Molecular Formula: C₁₂H₁₄ClNO₃S
• Molecular Weight: 287.76
• CAS Registry Number: 40379-72-4
• SMILES: [C@H](C(=O)O)(NC(=O)C)CSCC1=CC=CC=C1Cl
• InChI: 1S/C12H14ClNO3S/c1-8(15)14-11(12(16)17)7-18-6-9-4-2-3-5-10(9)13/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
• InChIKey: PJUKLWCGNNDOKV-NSHDSACASA-N

Properties

• Density: 1.338g/cm³ (Cal.)
• Boiling point: 530.525°C at 760 mmHg (Cal.)
• Flash point: 274.652°C (Cal.)