hexafluoro-λ5-phosphanuide 5-chloro-1-[(dimethyliminiumyl)(morpholin-4-yl)methyl]-1H-1,2,3-benzotriazol-3-ium-3-olate

• ChemBase ID: 143133
• Molecular Formular: C13H17ClF6N5O2P
• Molecular Mass: 455.7235602
• Monoisotopic Mass: 455.07125844
• SMILES: C[N+](=C(n1c2ccc(cc2[n+](n1)[O-])Cl)N1CCOCC1)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.Clc1ccc2c(c1)[n+]([O-])nn2C(=[N+](C)C)N1CCOCC1
• InChI: InChI=1S/C13H17ClN5O2.F6P/c1-16(2)13(17-5-7-21-8-6-17)18-11-4-3-10(14)9-12(11)19(20)15-18;1-7(2,3,4,5)6/h3-4,9H,5-8H2,1-2H3;/q+1;-1
• InChIKey: MGRTWUAUKJMOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoro-λ^5-phosphanuide 5-chloro-1-[(dimethyliminiumyl)(morpholin-4-yl)methyl]-1H-1,2,3-benzotriazol-3-ium-3-olate
• IUPAC Traditional name: 6-chloro-3-[(dimethyliminio)(morpholin-4-yl)methyl]-1,2,3-benzotriazol-1-ium-1-olate hexafluorophosphate
• Synonyms: HDMC; 6-HDMCB; N-[(5-Chloro-3-oxido-1H-benzotriazol-1-yl)-4-morpholinylmethylene]-N-methylmethanaminium hexafluorophosphate; HDMC; N-[(5-氯-3-环氧-1H-苯并三唑-1-基)-4-吗啉基亚甲基]-N-甲基六氟磷酸甲铵; 6-HDMCB

Database IDs

• CAS Number: 1082951-62-9
• MDL Number: MFCD16875663
• Beilstein Number: 11222273
• PubChem SID: 162237355
• PubChem CID: 71310878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9286857
• LogD (pH = 7.4): -2.9286857
• Log P: -2.9286857
• Molar Refractivity: 122.2088 cm^3
• Polarizability: 31.166935 Å^3
• Polar Surface Area: 58.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C13H17ClF6N5O2P

DETAILS

Sigma Aldrich - 727407

Packaging
5, 25, 100 g in poly bottle