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4546-04-7

Basic Information
CAS No.: 4546-04-7
Name: Phosphonic acid,P,P'-[1,4-phenylenebis(methylene)]bis-, P,P,P',P'-tetraethyl ester
Molecular Structure:
Molecular Structure of 4546-04-7 (Phosphonic acid,P,P'-[1,4-phenylenebis(methylene)]bis-, P,P,P',P'-tetraethyl ester)
Formula: C16H28O6P2
Molecular Weight: 378.34
Synonyms: Phosphonic acid,(p-phenylenedimethylene)di-, tetraethyl ester (7CI,8CI);Phosphonic acid,[1,4-phenylenebis(methylene)]bis-, tetraethyl ester (9CI);1,4-Bis(diethoxyphosphinylmethyl)benzene;1,4-Xylenebis(diethylphosphonate);NSC 203064;Tetraethyl [1,4-phenylenebis(methylene)]bisphosphonate;Tetraethylp-xylylenebis(phosphonate);Tetraethyl p-xylylenediphosphonate;Tetraethyl a,a'-p-xylenediphosphonate;p-Bis(diethylphosphono)xylene;p-Xylenebis(diethyl phosphonate);p-Xylylenebis(diethyl phosphonate);
EINECS: 224-902-0
Density: 1.153 g/cm3
Melting Point: 76°C
Boiling Point: 490.7 °C at 760 mmHg
Flash Point: 263.7 °C
Solubility:
Appearance:
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information:
PSA: 90.68000
LogP: 5.21880
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  • Tetraethyl (1,4-phenylenebis(methylene))bis(phosphonate)

  • Casno:

    4546-04-7

    Tetraethyl (1,4-phenylenebis(methylene))bis(phosphonate)

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Specification

This chemical is called Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester, and its CAS registry number is 4546-04-7. With the molecular formula of C16H28O6P2, its molecular weight is 378.34. It should be sealed in the cool and dry place, away from the light. Additionally, the product categories of this chemical are Electronic Chemicals; Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction.

Other characteristics of the Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester can be summarised as followings: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.91; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 16.54; (6)ACD/BCF (pH 7.4): 16.54; (7)ACD/KOC (pH 5.5): 259.38; (8)ACD/KOC (pH 7.4): 259.38; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 90.68 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 93.87 cm3; (15)Molar Volume: 327.8 cm3; (16)Polarizability: 37.21×10-24cm3; (17)Surface Tension: 39.5 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 263.7 °C; (20)Enthalpy of Vaporization: 72.84 kJ/mol; (21)Boiling Point: 490.7 °C at 760 mmHg; (22)Vapour Pressure: 2.7E-09 mmHg at 25°C.

Production method of this chemical: The could be obtained by the reactants of 1,4-bis-chloromethyl-benzene and phosphorous acid triethyl ester. This reaction needs the heating. The yield is 98.6 %.

Uses of this chemical: The p-xylylene-bis-phosphonic acid could be obtained by the reactant of Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester. This reaction should be taken at the temperature of 150 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=P(OCC)(OCC)Cc1ccc(cc1)CP(=O)(OCC)OCC
2.InChI: InChI=1/C16H28O6P2/c1-5-19-23(17,20-6-2)13-15-9-11-16(12-10-15)14-24(18,21-7-3)22-8-4/h9-12H,5-8,13-14H2,1-4H3
3.InChIKey: XTKQUBKFKSHRPS-UHFFFAOYAI