[2-Oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1(2H)-yl]acetic acid
[CAS# 89177-63-9]

Identification

• Name: [2-Oxo-3-(sulfanylmethyl)-3,4,5,6-tetrahydro-1-benzazocin-1(2H)-yl]acetic acid
• Synonyms: (3-Mercaptomethyl-2-oxo-3,4,5,6-tetrahydro-2H-benzo[b]azocin-1-yl)-acetic acid; 3-(mercaptomethyl)-3,4,5,6-tetrahydro-2-oxo-1H-1-benzazocine-1-acetic acid; 3-Mmtob
• Molecular Formula: C₁₄H₁₇NO₃S
• Molecular Weight: 279.35
• CAS Registry Number: 89177-63-9
• SMILES: C1CC(C(=O)N(C2=CC=CC=C2C1)CC(=O)O)CS
• InChI: 1S/C14H17NO3S/c16-13(17)8-15-12-7-2-1-4-10(12)5-3-6-11(9-19)14(15)18/h1-2,4,7,11,19H,3,5-6,8-9H2,(H,16,17)
• InChIKey: FPTWLWWJSWADQC-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 568.3±35.0°C at 760 mmHg (Cal.)
• Flash point: 297.5±25.9°C (Cal.)