3,7-dibromo-5λ4,10-phenothiazin-5-ylium bromide

• ChemBase ID: 137916
• Molecular Formular: C12H6Br3NS
• Molecular Mass: 435.95974
• Monoisotopic Mass: 432.7771062
• SMILES: c1cc2c(cc1Br)[s+]c1cc(ccc1n2)Br.[Br-]
• Canonical SMILES: Brc1ccc2c(c1)[s+]c1c(n2)ccc(c1)Br.[Br-]
• InChI: InChI=1S/C12H6Br2NS.BrH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9;/h1-6H;1H/q+1;/p-1
• InChIKey: GZCQBWPKNZFNPF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dibromo-5λ^4,10-phenothiazin-5-ylium bromide
• IUPAC Traditional name: 3,7-dibromo-5λ^4,10-phenothiazin-5-ylium bromide
• Synonyms: 3,7-Dibromophenothiazin-5-ium bromide

Database IDs

• CAS Number: 46710-21-8
• MDL Number: MFCD01863531
• PubChem SID: 162232176; 24872023
• PubChem CID: 16213275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9347193
• LogD (pH = 7.4): 3.9347212
• Log P: 3.9347212
• Molar Refractivity: 73.3643 cm^3
• Polarizability: 30.332401 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Empirical Formula (Hill Notation): C12H6Br3NS