pentafluoro-λ5-phosphane {[(5-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride

• ChemBase ID: 296197
• Molecular Formular: C11H15ClF6N5OP
• Molecular Mass: 413.6868802
• Monoisotopic Mass: 413.06069376
• SMILES: CN(C)C(=[N+](C)C)On1c2ccc(cc2nn1)Cl.[F-].FP(F)(F)(F)F
• Canonical SMILES: FP(F)(F)(F)F.Clc1ccc2c(c1)nnn2OC(=[N+](C)C)N(C)C.[F-]
• InChI: InChI=1S/C11H15ClN5O.F5P.FH/c1-15(2)11(16(3)4)18-17-10-6-5-8(12)7-9(10)13-14-17;1-6(2,3,4)5;/h5-7H,1-4H3;;1H/q+1;;/p-1
• InChIKey: BOBOFQIMFOKXRB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoro-λ^5-phosphane {[(5-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride
• IUPAC Traditional name: phosphorus pentafluoride {[(5-chloro-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium fluoride
• Synonyms: HCTU; O-(6-Chloro-1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; O-(6-氯-1H-苯并三氮唑-1-基)-N,N,N',N'-四甲基脲六氟磷酸酯

Database IDs

• CAS Number: 330645-87-9
• EC Number: None
• MDL Number: MFCD04973268
• PubChem SID: 180681728
• PubChem CID: 73995090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6410075
• LogD (pH = 7.4): -1.6410073
• Log P: -1.6410073
• Molar Refractivity: 92.0318 cm^3
• Polarizability: 27.700241 Å^3
• Polar Surface Area: 46.19 Å^2
• Rotatable Bonds: 2
• 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+%