[chloro(dimethylamino)methylidene]dimethylazanium; hexafluoro-$l^{5}-phosphanuide

• ChemBase ID: 94695
• Molecular Formular: C5H12ClF6N2P
• Molecular Mass: 280.5793602
• Monoisotopic Mass: 280.03308202
• SMILES: [P-](F)(F)(F)(F)(F)F.N(C(=[N+](C)C)Cl)(C)C
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)Cl)C
• InChI: InChI=1S/C5H12ClN2.F6P/c1-7(2)5(6)8(3)4;1-7(2,3,4,5)6/h1-4H3;/q+1;-1
• InChIKey: CUKNPSDEURGZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [chloro(dimethylamino)methylidene]dimethylazanium; hexafluoro-$l^{5}-phosphanuide; [chloro(dimethylamino)methylidene]dimethylazanium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: [chloro(dimethylamino)methylidene]dimethylazanium; hexafluoro-$l^{5}-phosphanuide; [chloro(dimethylamino)methylidene]dimethylazanium hexafluorophosphate
• Synonyms: Bis(dimethylamino)chlorocarbenium hexafluorophosphate; N-[Chloro(dimethylamino)methylene]-N-methyl-methanaminium Hexafluorophosphate; Tetramethylchloroformamidinium Hexafluorophosphate; Chloro-N,N,N',N'-tetramethyl-formamidinium Hexafluorophosphate; TCFH; Chloro-N,N,N′,N′-tetramethylformamidinium hexafluorophosphate; N,N,N′,N′-四甲基氯甲脒六氟磷酸盐

Database IDs

• CAS Number: 94790-35-9; 207915-99-9
• MDL Number: MFCD01862891; MFCD08275276
• Beilstein Number: 7896715
• PubChem SID: 162081349; 24846375
• PubChem CID: 10989639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.706938
• LogD (pH = 7.4): -2.706938
• Log P: -2.706938
• Molar Refractivity: 48.4357 cm^3
• Polarizability: 13.962763 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 100-106 °C; 92-99°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Empirical Formula (Hill Notation): C5H12ClF6N2P

DETAILS

Sigma Aldrich - 09658

Other Notes
Coupling reagent for peptide synthesis and starting material for preparing other coupling reagents5,6
Application
Reactant for: Synthesis of onium salts for use in peptide coupling1 Synthesis of safer replacement for coupling reagents2Reagent for: Synthesis of cancer cell cytotoxins3 Synthesis of bioconjugation reagent4

Toronto Research Chemicals - C400030

Coupling reagent for peptide synthesis and starting material for preparing other coupling reagents.