2-(dimethylphosphoryl)aniline

• ChemBase ID: 291843
• Molecular Formular: C8H12NOP
• Molecular Mass: 169.160741
• Monoisotopic Mass: 169.06565064
• SMILES: CP(=O)(C)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1P(=O)(C)C
• InChI: InChI=1S/C8H12NOP/c1-11(2,10)8-6-4-3-5-7(8)9/h3-6H,9H2,1-2H3
• InChIKey: DHHGHQKIKXKQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylphosphoryl)aniline
• IUPAC Traditional name: 2-(dimethylphosphoryl)aniline
• Synonyms: (2-Aminophenyl)dimethylphosphine oxide

Database IDs

• CAS Number: 1197953-47-1
• PubChem SID: 180677374
• PubChem CID: 67052743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8192491
• LogD (pH = 7.4): 0.81979305
• Log P: 0.8198
• Molar Refractivity: 48.3778 cm^3
• Polarizability: 18.405437 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%