[bis(dimethylamino)methylidene](6-chloro-1H-1,2,3-benzotriazol-1-yl)oxidanium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 288432
• Molecular Formular: C11H15ClF6N5OP
• Molecular Mass: 413.6868802
• Monoisotopic Mass: 413.06069376
• SMILES: CN(C)C(=[O+]n1nnc2ccc(Cl)cc12)N(C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN(C(=[O+]n1nnc2c1cc(Cl)cc2)N(C)C)C
• InChI: InChI=1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
• InChIKey: ZHHGTMQHUWDEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(dimethylamino)methylidene](6-chloro-1H-1,2,3-benzotriazol-1-yl)oxidanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: [bis(dimethylamino)methylidene](6-chloro-1,2,3-benzotriazol-1-yl)oxidanium hexafluorophosphate
• Synonyms: 2-(6-Chloro-1H-benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate(V)

Database IDs

• CAS Number: 330645-87-9
• MDL Number: MFCD04973268
• PubChem SID: 180673963
• PubChem CID: 42624899

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12610926
• LogD (pH = 7.4): 0.12610927
• Log P: 0.12610927
• Molar Refractivity: 92.7836 cm^3
• Polarizability: 27.697117 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%