6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 140636
• Molecular Formular: C10H8ClNO2S
• Molecular Mass: 241.69402
• Monoisotopic Mass: 240.99642718
• SMILES: c1cc2c(cc1C(=O)CCl)NC(=O)CS2
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)NC(=O)CS2
• InChI: InChI=1S/C10H8ClNO2S/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)
• InChIKey: YDYLPMPVYALQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 6-Chloroacetyl-2H-1,4-benzothiazin-3(4H)-one; 6-氯乙酰基-2H-1,4-苯并噻嗪-3(4H)-酮

Database IDs

• CAS Number: 145736-61-4
• MDL Number: MFCD08276795
• PubChem SID: 162234877; 24884344
• PubChem CID: 16218075

CALCULATED PROPERTIES

• Acid pKa: 12.529137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3241597
• LogD (pH = 7.4): 1.3241568
• Log P: 1.3241597
• Molar Refractivity: 62.4244 cm^3
• Polarizability: 23.139359 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-224 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-43
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8ClNO2S

DETAILS

Sigma Aldrich - 658332

Packaging
1, 10 g in glass bottle