2-chloro-4H-1,3-benzothiazin-4-one

• ChemBase ID: 230654
• Molecular Formular: C8H4ClNOS
• Molecular Mass: 197.64146
• Monoisotopic Mass: 196.97021243
• SMILES: n1c(=O)c2c(sc1Cl)cccc2
• Canonical SMILES: Clc1nc(=O)c2c(s1)cccc2
• InChI: InChI=1S/C8H4ClNOS/c9-8-10-7(11)5-3-1-2-4-6(5)12-8/h1-4H
• InChIKey: JFMUGJSJQUMREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4H-1,3-benzothiazin-4-one
• IUPAC Traditional name: 2-chloro-1,3-benzothiazin-4-one
• Synonyms: 2-Chloro-benzo[e][1,3]thiazin-4-one

Database IDs

• CAS Number: 7742-71-4
• MDL Number: MFCD06660660
• PubChem SID: 164286564
• PubChem CID: 3735443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.491883
• LogD (pH = 7.4): 2.491883
• Log P: 2.491883
• Molar Refractivity: 50.3822 cm^3
• Polarizability: 18.99623 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%