diethyl tetradecylphosphonate

• ChemBase ID: 295698
• Molecular Formular: C18H39O3P
• Molecular Mass: 334.474221
• Monoisotopic Mass: 334.26368174
• SMILES: C(CCCCCCCCCCCCC)P(=O)(OCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C18H39O3P/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20-5-2)21-6-3/h4-18H2,1-3H3
• InChIKey: CPWIYYOBPHXJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl tetradecylphosphonate
• IUPAC Traditional name: diethyl tetradecylphosphonate
• Synonyms: Diethyl 1-tetradecanephosphonate; 1-Tetradecanephosphonic acid diethyl ester; Diethyl 1-tetradecylphosphonate; 1-十四烷基膦酸二乙酯

Database IDs

• CAS Number: 5191-09-3
• MDL Number: MFCD00015597
• PubChem SID: 180681229
• PubChem CID: 640154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.079476
• LogD (pH = 7.4): 6.079476
• Log P: 6.079476
• Molar Refractivity: 95.6472 cm^3
• Polarizability: 38.541237 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 199-201°C/3mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%