4-methyl-2-phenyl-1λ4-chromen-1-ylium; tetrafluoroboranuide

• ChemBase ID: 158521
• Molecular Formular: C16H13BF4O
• Molecular Mass: 308.0784328
• Monoisotopic Mass: 308.09955832
• SMILES: [B-](F)(F)(F)F.Cc1cc([o+]c2c1cccc2)c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.Cc1cc([o+]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13O.BF4/c1-12-11-16(13-7-3-2-4-8-13)17-15-10-6-5-9-14(12)15;2-1(3,4)5/h2-11H,1H3;/q+1;-1
• InChIKey: KGDYDKIUTZTTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1λ^4-chromen-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 4-methyl-2-phenyl-1λ^4-chromen-1-ylium tetrafluoroborate
• Synonyms: 4-Methyl-2-phenyl-1-benzopyrylium tetrafluoroborate

Database IDs

• CAS Number: 155614-08-7
• MDL Number: MFCD00192312
• PubChem SID: 162252657; 24866337
• PubChem CID: 16212724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9395
• LogD (pH = 7.4): 4.9395
• Log P: 4.9395
• Molar Refractivity: 79.2498 cm^3
• Polarizability: 29.321716 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.)
• Absorption Wavelength: λmax 397 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, 90%
• Empirical Formula (Hill Notation): C16H13BF4O