[2-(dicyclohexylphosphanyl)ethyl]trimethylazanium chloride

• ChemBase ID: 134526
• Molecular Formular: C17H35ClNP
• Molecular Mass: 319.893261
• Monoisotopic Mass: 319.21956444
• SMILES: C[N+](C)(C)CCP(C1CCCCC1)C1CCCCC1.[Cl-]
• Canonical SMILES: C[N+](CCP(C1CCCCC1)C1CCCCC1)(C)C.[Cl-]
• InChI: InChI=1S/C17H35NP.ClH/c1-18(2,3)14-15-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h16-17H,4-15H2,1-3H3;1H/q+1;/p-1
• InChIKey: ADRQXJKZPSRURO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dicyclohexylphosphanyl)ethyl]trimethylazanium chloride
• IUPAC Traditional name: [2-(dicyclohexylphosphanyl)ethyl]trimethylazanium chloride
• Synonyms: [2-(Dicyclohexylphosphino)ethyl]trimethylammonium chloride

Database IDs

• CAS Number: 181864-78-8
• MDL Number: MFCD05664248
• PubChem SID: 162228802; 24880722
• PubChem CID: 15535162

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.0631498
• LogD (pH = 7.4): -1.0576441
• Log P: -1.0484742
• Molar Refractivity: 103.0185 cm^3
• Polarizability: 34.791126 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 °C (dec.)(lit.)

Safety Information

• 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

Product Information

• Empirical Formula (Hill Notation): C17H35ClNP