diethyl (naphthalen-1-ylmethyl)phosphonate

• ChemBase ID: 301979
• Molecular Formular: C15H19O3P
• Molecular Mass: 278.283321
• Monoisotopic Mass: 278.1071811
• SMILES: CCOP(=O)(Cc1cccc2c1cccc2)OCC
• Canonical SMILES: CCOP(=O)(Cc1cccc2c1cccc2)OCC
• InChI: InChI=1S/C15H19O3P/c1-3-17-19(16,18-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,3-4,12H2,1-2H3
• InChIKey: AFNZPMQIKMSUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (naphthalen-1-ylmethyl)phosphonate
• IUPAC Traditional name: diethyl naphthalen-1-ylmethylphosphonate
• Synonyms: 1-Naphthylmethylphosphonic acid diethyl ester; Diethyl 1-naphthylmethylphosphonate; 1-萘基甲基膦酸二乙酯

Database IDs

• CAS Number: 53575-08-9
• MDL Number: MFCD00015769
• Beilstein Number: 2943656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3405628
• LogD (pH = 7.4): 3.3405628
• Log P: 3.3405628
• Molar Refractivity: 76.8264 cm^3
• Polarizability: 31.701317 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205-206°C/5mm
• Refractive Index: 1.5650

Safety Information

• RTECS: SZ9852000
• TSCA Listed: 否

Product Information

• Purity: 95%