N-(diethoxyphosphoryl)aniline

• ChemBase ID: 91246
• Molecular Formular: C10H16NO3P
• Molecular Mass: 229.212701
• Monoisotopic Mass: 229.08678001
• SMILES: N(c1ccccc1)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Nc1ccccc1)OCC
• InChI: InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,11,12)
• InChIKey: GESBKELMKMNZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diethoxyphosphoryl)aniline
• IUPAC Traditional name: N-(diethoxyphosphoryl)aniline
• Synonyms: Anilinodiethylphosphonate; Diethyl phenylphosphoramidoate; Diethyl phenylaminophosphonate

Database IDs

• CAS Number: 1445-38-1
• MDL Number: MFCD00026758
• PubChem SID: 162077950
• PubChem CID: 15049

CALCULATED PROPERTIES

• Acid pKa: 12.0595455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7561857
• LogD (pH = 7.4): 1.7561836
• Log P: 1.7561921
• Molar Refractivity: 59.3234 cm^3
• Polarizability: 23.50391 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• Storage Warning: Irritant