3,4-dichloro-N-[(diphenylphosphoroso)(furan-2-yl)methyl]aniline

• ChemBase ID: 83032
• Molecular Formular: C23H18Cl2NO2P
• Molecular Mass: 442.274281
• Monoisotopic Mass: 441.04522081
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccco1)Nc1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Cl)NC(P(=O)(c1ccccc1)c1ccccc1)c1ccco1
• InChI: InChI=1S/C23H18Cl2NO2P/c24-20-14-13-17(16-21(20)25)26-23(22-12-7-15-28-22)29(27,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16,23,26H
• InChIKey: BFMUGRSKTCDICJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-[(diphenylphosphoroso)(furan-2-yl)methyl]aniline
• IUPAC Traditional name: 3,4-dichloro-N-[(diphenylphosphoroso)(furan-2-yl)methyl]aniline
• Synonyms: N1-[(Diphenylphosphoryl)(fur-2-yl)methyl]-3,4-dichloroaniline

Database IDs

• MDL Number: MFCD00123332
• PubChem SID: 162070151
• PubChem CID: 2779472

CALCULATED PROPERTIES

• Acid pKa: 12.88173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.633
• LogD (pH = 7.4): 6.6329985
• Log P: 6.633
• Molar Refractivity: 119.0151 cm^3
• Polarizability: 46.11606 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful