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

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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 Structure CAS#: 35897-25-7, S-(2,4-Dinitrophenyl)Mercapturic 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.)
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