Name: (3-Methoxybenzyl)phosphonic acid diethyl ester
SKU: 60815-18-1

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Basic Information

Molecular Structure:
CAS No.:	60815-18-1
Name:	(3-Methoxybenzyl)phosphonic acid diethyl ester
Article Data:	19

Formula:	C₁₂H₁₉O₄P
Molecular Weight:	258.254
Synonyms:	3-(Diethylphosphonomethyl)anisole;
Density:	1.11 g/cm³
Boiling Point:	363.463 °C at 760 mmHg
Flash Point:	187.256 °C
PSA:	54.57000
LogP:	3.46130

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Specification

The (3-Methoxybenzyl)phosphonic acid diethyl ester, with the CAS registry number of 60815-18-1, is also known as 3-(Diethylphosphonomethyl)anisole. This chemical's molecular formula is C₁₂H₁₉O₄P and molecular weight is 258.25. What's more, its systematic name is Diethyl (3-methoxybenzyl)phosphonate.

Physical properties about (3-Methoxybenzyl)phosphonic acid diethyl ester are: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 19; (7)ACD/KOC (pH 5.5): 284; (8)ACD/KOC (pH 7.4): 284; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.57 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 66.743 cm³; (15)Molar Volume: 232.645 cm³; (16)Polarizability: 26.459×10^-24 cm³; (17)Surface Tension: 36.374 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 187.256 °C; (20)Enthalpy of Vaporization: 58.554 kJ/mol; (21)Boiling Point: 363.463 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=P(OCC)(OCC)Cc1cc(OC)ccc1
(2) InChI: InChI=1/C12H19O4P/c1-4-15-17(13,16-5-2)10-11-7-6-8-12(9-11)14-3/h6-9H,4-5,10H2,1-3H3
(3) InChIKey: IGGMUQNGGBRXFB-UHFFFAOYAT