2-(diphenylphosphanyl)-1-methyl-1H-imidazole

• ChemBase ID: 256349
• Molecular Formular: C16H15N2P
• Molecular Mass: 266.277461
• Monoisotopic Mass: 266.09728512
• SMILES: c1(P(c2ccccc2)c2ccccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15N2P/c1-18-13-12-17-16(18)19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13H,1H3
• InChIKey: XETUDUREHZVDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(diphenylphosphanyl)-1-methylimidazole
• Synonyms: 2-(diphenylphosphino)-1-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD00194806
• PubChem SID: 164312259
• PubChem CID: 3610633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2441473
• LogD (pH = 7.4): 3.9389668
• Log P: 3.9685
• Molar Refractivity: 78.9477 cm^3
• Polarizability: 30.82657 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.53

Product Information

• Purity: 95%