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

• ChemBase ID: 142195
• Molecular Formular: C8H6BrNOS
• Molecular Mass: 244.10834
• Monoisotopic Mass: 242.93534682
• SMILES: c1cc2c(cc1Br)SCC(=O)N2
• Canonical SMILES: O=C1CSc2c(N1)ccc(c2)Br
• InChI: InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
• InChIKey: MDFPWMKBRDOSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 7-bromo-2,4-dihydro-1,4-benzothiazin-3-one
• Synonyms: 7-Bromo-2H-[1,4]-benzothiazin-3(4H)-one; 7-Bromo-2H-1,4-benzothiazin-3(4H)-one; 7-溴-2H-[1,4]-苯并噻嗪-3(4H)-酮; 7-溴-2H-1,4-苯噻嗪-3(4H)-酮

Database IDs

• CAS Number: 90814-91-8
• MDL Number: MFCD02660583
• PubChem SID: 162236425; 24882655
• PubChem CID: 689065

CALCULATED PROPERTIES

• Acid pKa: 12.673001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.997921
• LogD (pH = 7.4): 1.9979188
• Log P: 1.9979211
• Molar Refractivity: 54.8912 cm^3
• Polarizability: 20.385887 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-214 °C(lit.); 210-214°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 43
• Safety Statements: 26-37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6BrNOS

DETAILS

Sigma Aldrich - 640638

Packaging
1, 5 g in glass bottle