pentafluoro-λ5-phosphane tris(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium fluoride

• ChemBase ID: 296261
• Molecular Formular: C11H21F6N7OP2
• Molecular Mass: 443.2686812
• Monoisotopic Mass: 443.11870091
• SMILES: CN(C)[P+](N(C)C)(N(C)C)On1c2c(cccn2)nn1.[F-].FP(F)(F)(F)F
• Canonical SMILES: FP(F)(F)(F)F.CN([P+](N(C)C)(N(C)C)On1nnc2c1nccc2)C.[F-]
• InChI: InChI=1S/C11H21N7OP.F5P.FH/c1-15(2)20(16(3)4,17(5)6)19-18-11-10(13-14-18)8-7-9-12-11;1-6(2,3,4)5;/h7-9H,1-6H3;;1H/q+1;;/p-1
• InChIKey: BVXXWXARGWXKMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoro-λ^5-phosphane tris(dimethylamino)({3H-[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium fluoride
• IUPAC Traditional name: phosphorus pentafluoride tris(dimethylamino)({[1,2,3]triazolo[4,5-b]pyridin-3-yloxy})phosphanium fluoride
• Synonyms: AOP; Tris(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)phosphonium hexafluorophosphate; 7-Aza-1H-benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate; 7-氮杂-1H-苯并三唑-1-氧基三(二甲氨基)六氟磷酸磷

Database IDs

• CAS Number: 156311-85-2
• EC Number: None
• MDL Number: MFCD09263289
• PubChem SID: 180681792
• PubChem CID: 57416852

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4563044
• LogD (pH = 7.4): -1.4563042
• Log P: -1.4563042
• Molar Refractivity: 89.9187 cm^3
• Polarizability: 31.627542 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 180°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%