CAS No.3762-25-2,DIETHYL 4-METHYLBENZYLPHOSPHONATE Suppliers

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Basic Information

CAS No.:

3762-25-2

Name:

DIETHYL 4-METHYLBENZYLPHOSPHONATE

Article Data:

Molecular Structure:

Formula:

C₁₂H₁₉O₃ P

Molecular Weight:

242.255

Synonyms:

Phosphonicacid, (p-methylbenzyl)-, diethyl ester (8CI);Phosphonic acid,[(4-methylphenyl)methyl]-, diethyl ester (9CI);4-Methylbenzylphosphonic aciddiethyl ester;Diethyl (4-methylbenzyl)phosphonate;Diethyl(p-methylbenzyl)phosphonate;Diethyl p-tolylmethylphosphonate;

EINECS:

223-180-4

Density:

1.077g/cm³

Boiling Point:

341.2°Cat760mmHg

Flash Point:

173.9°C

Appearance:

clear colorless liquid

Risk Codes:

36/37/38

Safety:

Risk Statements	36/37/38
Safety Statements	24/25
WGK Germany	3

PSA:

45.34000

LogP:

3.76110

Total:25 Page 1 of 1 1

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Specification

The Phosphonic acid,P-[(4-methylphenyl)methyl]-, diethyl ester, with the cas registry number 3762-25-2, has the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-methylbenzene. This is a kind of clear colorless liquid, with the product categories including Horner-Emmons Reaction; Synthetic Organic Chemistry; Wittig & Horner-Emmons Reaction; C-C Bond Formation; Horner-Wadsworth-Emmons Reagents; Olefination.

The characteristics of this chemical are as follows: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.63; (6)ACD/BCF (pH 7.4): 48.63; (7)ACD/KOC (pH 5.5): 561.21; (8)ACD/KOC (pH 7.4): 561.21; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 45.34; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 64.88 cm³; (15)Molar Volume: 224.9 cm³; (16)Polarizability: 25.72 ×10^-24 cm³; (17)Surface Tension: 36.3 dyne/cm; (18)Density: 1.077 g/cm³; (19)Flash Point: 173.9 °C; (20)Enthalpy of Vaporization: 56.17 kJ/mol; (21)Boiling Point: 341.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000162 mmHg at 25°C; (23)Exact Mass: 242.107181; (24)MonoIsotopic Mass: 242.107181; (25)Topological Polar Surface Area: 35.5; (26)Heavy Atom Count: 16; (27)Formal Charge: 0; (28)Complexity: 224.

Production method of this chemical: 1-bromomethyl-4-methyl-benzene could react with phosphorous acid triethyl ester to produce Phosphonic acid,P-[(4-methylphenyl)methyl]-, diethyl ester, with the following condition: reaction temp.: 150 °C.

Use of this chemical: Phosphonic acid,P-[(4-methylphenyl)methyl]-, diethyl ester could react with pyridine-4-carbaldehyde to produce 4-(4-methyl-trans-styryl)-pyridine, with the following condition: reagent: base; yield: 65.6%.

When you are dealing with this chemical, you should be cautious. It is irritating to eyes, respiratory system and skin, so you should avoid contacting with skin and eyes.

You could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CCOP(=O)(CC1=CC=C(C=C1)C)OCC
(2)InChI: InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
(3)InChIKey: QKGBKPZAXXBLJE-UHFFFAOYSA-N