tributyl[(2-methyl-1,3-thiazol-4-yl)methyl]phosphanium chloride

• ChemBase ID: 178926
• Molecular Formular: C17H33ClNPS
• Molecular Mass: 349.942381
• Monoisotopic Mass: 349.17598537
• SMILES: s1cc(nc1C)C[P+](CCCC)(CCCC)CCCC.[Cl-]
• Canonical SMILES: CCCC[P+](Cc1csc(n1)C)(CCCC)CCCC.[Cl-]
• InChI: InChI=1S/C17H33NPS.ClH/c1-5-8-11-19(12-9-6-2,13-10-7-3)14-17-15-20-16(4)18-17;/h15H,5-14H2,1-4H3;1H/q+1;/p-1
• InChIKey: SUTWGKKLKYNEMJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[(2-methyl-1,3-thiazol-4-yl)methyl]phosphanium chloride
• IUPAC Traditional name: tributyl[(2-methyl-1,3-thiazol-4-yl)methyl]phosphanium chloride
• Synonyms: Tributyl[(2-methyl-4-thiazolyl)methyl]phosphonium Chloride; Tri-N-butyl[(2-methyl-1,3-thiazol-4-yl)methyl]phosphonium Chloride

Database IDs

• CAS Number: 211919-65-2
• PubChem SID: 164234836
• PubChem CID: 10959032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6280937
• LogD (pH = 7.4): 4.6285214
• Log P: 4.628527
• Molar Refractivity: 93.0519 cm^3
• Polarizability: 36.88774 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Tetrahydrofuran
• Apperance: White to Off-White Solid
• Melting Point: 82-85°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere