Products Categories
CAS No.: | 52267-39-7 |
---|---|
Name: | Benzyl methyl malonate |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C11H12O4 |
Molecular Weight: | 208.214 |
Synonyms: | Propanedioicacid, methyl phenylmethyl ester (9CI);Benzyl methyl malonate;Methyl benzylmalonate; |
Density: | 1.164g/cm3 |
Boiling Point: | 333.5 °C at 760 mmHg |
Flash Point: | 129.5 °C |
Solubility: | Slightly soluble in water. |
Safety: | 24/25 |
PSA: | 52.60000 |
LogP: | 1.29290 |
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 4℃; for 0.5h; | A 100% B n/a |
Malonic acid monomethyl ester
benzyl chloroformate
A
benzyl methyl malonate
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 4℃; for 0.5h; | A 99% B n/a |
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide for 22h; | 97% |
Conditions | Yield |
---|---|
With 1,4-diaza-bicyclo[2.2.2]octane; palladium diacetate In water; acetonitrile at 20℃; for 0.0833333h; | 94% |
malonic acid dimethyl ester
benzyl alcohol
A
malonic acid dibenzyl ester
B
benzyl methyl malonate
Conditions | Yield |
---|---|
at 140 - 170℃; Transesterification; | A 9% B 86% |
Conditions | Yield |
---|---|
80% |
benzyl (E)-β-methoxyacrylate
benzyl methyl malonate
Conditions | Yield |
---|---|
With methanol; silver(I) acetate; palladium diacetate; sodium nitrite at 80℃; for 24h; Inert atmosphere; | 60% |
benzylacrylate
benzyl methyl malonate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: palladium diacetate; silver(I) acetate; sodium nitrite / 8 h / 25 °C / Inert atmosphere 2: methanol; palladium diacetate; silver(I) acetate; sodium nitrite / 24 h / 80 °C / Inert atmosphere View Scheme |
methanol
benzylacrylate
A
benzyl methyl malonate
B
benzyl (E)-β-methoxyacrylate
Conditions | Yield |
---|---|
With silver(I) acetate; palladium diacetate; sodium nitrite at 110℃; for 6h; | A 14 %Spectr. B 80 %Spectr. |
benzyl methyl malonate
2-[(Z)-Hydroxyimino]-malonic acid benzyl ester methyl ester
Conditions | Yield |
---|---|
With acetic acid; sodium nitrite In water Ambient temperature; | 95.4% |
What can I do for you?
Get Best Price
The Propanedioicacid, 1-methyl 3-(phenylmethyl) ester, with CAS registry number 52267-39-7, has the systematic name of benzyl methyl propanedioate. Besides this, it is also called Benzyl methyl malonate. And the chemical formula of this chemical is C11H12O4. Its molecular weight is 208.21.
Physical properties of Propanedioicacid, 1-methyl 3-(phenylmethyl) ester: (1)ACD/LogP: 1.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4): 1.49; (5)ACD/BCF (pH 5.5): 7.97; (6)ACD/BCF (pH 7.4): 7.97; (7)ACD/KOC (pH 5.5): 153.76; (8)ACD/KOC (pH 7.4): 153.75; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 53.25 cm3; (15)Molar Volume: 178.7 cm3; (16)Polarizability: 21.11×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.164 g/cm3; (19)Flash Point: 129.5 °C; (20)Enthalpy of Vaporization: 57.64 kJ/mol; (21)Boiling Point: 333.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000136 mmHg at 25°C.
Preparation: this chemical can be prepared by phenylmethanol and 3-Oxo-2-propenoic acid methyl ester. The yield is about 80%.
Uses of Propanedioicacid, 1-methyl 3-(phenylmethyl) ester: it can be used to produce 2-hydroxyimino-malonic acid benzyl ester methyl ester. This reaction will need reagents acetic acid, sodium nitrite and solvent H2O. The yield is about 95.4%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC(=O)OCc1ccccc1
(2)InChI: InChI=1/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
(3)InChIKey: IAUZDBFOEWAQFE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
(5)Std. InChIKey: IAUZDBFOEWAQFE-UHFFFAOYSA-N