2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

• ChemBase ID: 149509
• Molecular Formular: C5H10ClF6N2P
• Molecular Mass: 278.5634802
• Monoisotopic Mass: 278.01743196
• SMILES: CN1CC[N+](=C1Cl)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN1CC[N+](=C1Cl)C
• InChI: InChI=1S/C5H10ClN2.F6P/c1-7-3-4-8(2)5(7)6;1-7(2,3,4,5)6/h3-4H2,1-2H3;/q+1;-1
• InChIKey: CNAKHAGVVMOXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-λ^5-phosphanuide
• IUPAC Traditional name: 2-chloro-1,3-dimethyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
• Synonyms: 2-Chloro-4,5-dihydro-1,3-dimethyl-1H-imidazolium hexafluorophosphate; CIP; 2-Chloro-1,3-dimethylimidazolidinium hexafluorophosphate; 2-Chloro-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium hexafluorophosphate(V); 2-Chloro-1,3-dimethylimidazolinium hexafluorophosphate; 2-氯-1,3-二甲基咪唑六氟磷酸盐

Database IDs

• CAS Number: 101385-69-7
• MDL Number: MFCD00191914
• Beilstein Number: 5369058
• PubChem SID: 24854636; 24866329; 162243674
• PubChem CID: 16211675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.878463
• LogD (pH = 7.4): -2.878463
• Log P: -2.878463
• Molar Refractivity: 46.4667 cm^3
• Polarizability: 13.249006 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.1 g/mL, clear
• Melting Point: 231-233 °C(lit.); 231-233°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H10ClF6N2P

DETAILS

Sigma Aldrich - 420336

Packaging
5 g in glass bottle
Application
Reactant for synthesis of: Diazo-transfer reagents1 Reagent for synthesis of: Cannabinoid CB1 receptor agonists2 Selective small-molecule melanocortin-4 receptor agonists3 Imidazoles as selective cannabinoid CB2 receptor antagonists4 Cyclic alpha-peptoids5 Cyclic melanotropin peptide analogues selective for the human melanocortin-4 receptor6

Sigma Aldrich - 24375

Other Notes
Peptide coupling reagent suited for hindered amino acids, the additive HOAt is recommended7,8,9
Application
Reactant for synthesis of: Diazo-transfer reagents1 Reagent for synthesis of: Cannabinoid CB1 receptor agonists2 Selective small-molecule melanocortin-4 receptor agonists3 Imidazoles as selective cannabinoid CB2 receptor antagonists4 Cyclic alpha-peptoids5 Cyclic melanotropin peptide analogues selective for the human melanocortin-4 receptor6