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| CAS No.: | 607-81-8 |
|---|---|
| Name: | Diethyl benzylmalonate |
| Molecular Structure: | |
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| Formula: | C14H18O4 |
| Molecular Weight: | 250.295 |
| Synonyms: | Malonicacid, benzyl-, diethyl ester (6CI,7CI,8CI);Propanedioic acid, (phenylmethyl)-,diethyl ester (9CI);(Phenylmethyl)propanedioic acid diethyl ester;1,1-Bis(ethoxycarbonyl)-2-phenylethane;2-Benzylmalonic acid diethyl ester;Benzylmalonic acid diethyl ester;Diethyl 2-benzylmalonate;Diethylbenzylmalonate;NSC 41169;NSC 631631;NSC 8720; |
| EINECS: | 210-142-7 |
| Density: | 1.094 g/cm3 |
| Melting Point: | 164 - 166oC |
| Boiling Point: | 300 °C at 760 mmHg |
| Flash Point: | 154.7 °C |
| Solubility: | immiscible |
| Appearance: | Colourless Liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 52.60000 |
| LogP: | 1.97150 |
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Specification
The Propanedioic acid,2-(phenylmethyl)-, 1,3-diethyl ester is an organic compound with the formula C14H18O4. The systematic name of this chemical is diethyl benzylpropanedioate. With the CAS registry number 607-81-8, it is also named as 1,3-diethyl 2-benzylpropanedioate. The product's categories are Pharmaceutical Intermediates; Aromatic Esters; TheMalonate Ramification Products; Aromatics Compounds; Aromatics; C12 to C63; Carbonyl Compounds; Esters. Besides, it is colourless liquid, which should be stored in a closed cool and dry place. It is used as local anesthetics propafenone intermediate.
Physical properties about Propanedioic acid,2-(phenylmethyl)-, 1,3-diethyl ester are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.6; (5)ACD/BCF (pH 7.4): 73.6; (6)ACD/KOC (pH 5.5): 754.93; (7)ACD/KOC (pH 7.4): 754.93; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 67.1 cm3; (13)Molar Volume: 228.6 cm3; (14)Polarizability: 26.6×10-24cm3; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.094 g/cm3; (17)Flash Point: 154.7 °C; (18)Enthalpy of Vaporization: 54 kJ/mol; (19)Boiling Point: 300 °C at 760 mmHg; (20)Vapour Pressure: 0.00115 mmHg at 25°C.
Preparation: this chemical can be prepared by chloromethyl-benzene and malonic acid diethyl ester. This reaction will need reagent NaH and solvent dimethylformamide. The reaction temperature is 20 °C.
Uses of Propanedioic acid,2-(phenylmethyl)-, 1,3-diethyl ester: it can be used to produce 2-benzyl-propane-1,3-diol. It will need reagent LiAlH4.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact 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=C(OCC)C(C(=O)OCC)Cc1ccccc1
(2)InChI: InChI=1/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
(3)InChIKey: ICZLTZWATFXDLP-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
(5)Std. InChIKey: ICZLTZWATFXDLP-UHFFFAOYSA-N