N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium; tetrafluoroboranuide

• ChemBase ID: 158717
• Molecular Formular: C15H16BF4N3S
• Molecular Mass: 357.1772528
• Monoisotopic Mass: 357.10941181
• SMILES: [B-](F)(F)(F)F.CNc1ccc2c(c1)sc1cc(=[N+](C)C)ccc1n2
• Canonical SMILES: F[B-](F)(F)F.CNc1ccc2c(c1)sc1c(n2)ccc(=[N+](C)C)c1
• InChI: InChI=1S/C15H15N3S.BF4/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;2-1(3,4)5/h4-9H,1-3H3;/q;-1/p+1
• InChIKey: OYVZJZSEBPXXFF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-(methylamino)-3H-phenothiazin-3-iminium; tetrafluoroboranuide
• IUPAC Traditional name: N,N-dimethyl-7-(methylamino)phenothiazin-3-iminium tetrafluoroborate
• Synonyms: Azure B tetrafluoroborate

Database IDs

• CAS Number: 79288-94-1
• EC Number: 279-128-6
• MDL Number: MFCD00011761
• PubChem SID: 162252853; 24858267
• PubChem CID: 11674836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2707087
• LogD (pH = 7.4): -1.2552421
• Log P: -1.2550414
• Molar Refractivity: 99.6462 cm^3
• Polarizability: 30.891657 Å^3
• Polar Surface Area: 27.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 °C (dec.)(lit.)
• Absorption Wavelength: λmax 637 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C15H16BF4N3S

DETAILS

Sigma Aldrich - 302619

Packaging
5 g in glass bottle