(1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ5,5-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-3,5,11,13,15-pentaen-4-ylium; tetrafluoroboranuide

• ChemBase ID: 140075
• Molecular Formular: C18H11BF9N3O
• Molecular Mass: 467.0960688
• Monoisotopic Mass: 467.08514637
• SMILES: [B-](F)(F)(F)F.c1ccc2c(c1)C[C@@H]1[C@H]2n2c[n+](nc2CO1)c1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: F[B-](F)(F)F.Fc1c([n+]2cn3c(n2)CO[C@H]2[C@@H]3c3ccccc3C2)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H11F5N3O.BF4/c19-12-13(20)15(22)18(16(23)14(12)21)26-7-25-11(24-26)6-27-10-5-8-3-1-2-4-9(8)17(10)25;2-1(3,4)5/h1-4,7,10,17H,5-6H2;/q+1;-1/t10-,17+;/m1./s1
• InChIKey: CPCMDOOTVHDRTM-CVJFODCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium; tetrafluoroboranuide
• IUPAC Traditional name: (1S,9R)-4-(pentafluorophenyl)-8-oxa-2,4λ^5,5-triazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^6]hexadeca-3,5,11,13,15-pentaen-4-ylium tetrafluoroborate
• Synonyms: 2-Pentafluorophenyl-6,10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorine tetrafluoroborate; 5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate; 2-五氟苯基-6,10b-二氢-4H,5aH-5-氧代-3,10c-二氮杂-2-氮鎓环戊并[c]氟四氟硼酸盐; 5a(R),10b(S)-5a,10b-二氢-2-(五氟苯基)-4H,6H-茚并[2,1-b][1,2,4]三唑并[4,3-d][1,4]噁嗪鎓四氟硼酸

Database IDs

• CAS Number: 872143-57-2
• MDL Number: MFCD08457666
• PubChem SID: 24885239; 162234319
• PubChem CID: 11547236

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1882639
• LogD (pH = 7.4): 1.1882639
• Log P: 1.1882639
• Molar Refractivity: 85.1815 cm^3
• Polarizability: 31.516054 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-237 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H11BF9N3O

DETAILS

Sigma Aldrich - 674788

Packaging
250 mg in glass bottle