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

• ChemBase ID: 144643
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1cc2c(cc1Cl)SCC(=O)N2
• Canonical SMILES: O=C1CSc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C8H6ClNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: JNPOLSNJHCFNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-chloro-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Chloro-2H-1,4-benzothiazin-3(4H)-one; 7-氯-2H-1,4-苯并噻嗪-3(4H)-酮; 7-氯-2H-1,4-苯并噻唑-3(4H)-酮

Database IDs

• CAS Number: 5333-05-1
• MDL Number: MFCD00127344
• PubChem SID: 162238855; 24878695
• PubChem CID: 219374

CALCULATED PROPERTIES

• Acid pKa: 12.685231
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8332131
• LogD (pH = 7.4): 1.833211
• Log P: 1.8332131
• Molar Refractivity: 52.0732 cm^3
• Polarizability: 19.419645 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213°C; 212-216 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6ClNOS

DETAILS

Sigma Aldrich - 543586

Packaging
1, 5 g in glass bottle