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| CAS No.: | 18719-43-2 |
|---|---|
| Name: | DIETHYL (3-CHLOROPROPYL)MALONATE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C10H17ClO4 |
| Molecular Weight: | 236.696 |
| Synonyms: | Malonicacid, (3-chloropropyl)-, diethyl ester (6CI,8CI);Propanedioic acid,(3-chloropropyl)-, diethyl ester (9CI);Chloropropylmalonic acid diethyl ester;Diethyl (3-chloropropyl)malonate;Diethyl (g-chloropropyl)malonate; |
| EINECS: | -0 |
| Density: | 1.114 g/cm3 |
| Boiling Point: | 290.2 °C at 760 mmHg |
| Flash Point: | 111.9 °C |
| Appearance: | clear to pale yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 52.60000 |
| LogP: | 1.74780 |
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Specification
The Propanedioic acid,2-(3-chloropropyl)-, 1,3-diethyl ester, with the CAS registry number 18719-43-2, is also known as Malonic acid, 3-chloropropyl-, diethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C10H17ClO4 and molecular weight is 236.69258. Its IUPAC name is called diethyl 2-(3-chloropropyl)propanedioate.
Physical properties of Propanedioic acid,2-(3-chloropropyl)-, 1,3-diethyl ester: (1)ACD/LogP: 1.80; (2)ACD/LogD (pH 5.5): 1.8; (3)ACD/LogD (pH 7.4): 1.8; (4)ACD/BCF (pH 5.5): 13.64; (5)ACD/BCF (pH 7.4): 13.64; (6)ACD/KOC (pH 5.5): 225.84; (7)ACD/KOC (pH 7.4): 225.84; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 9; (10)Index of Refraction: 1.447; (11)Molar Refractivity: 56.73 cm3; (12)Molar Volume: 212.3 cm3; (13)Surface Tension: 34.6 dyne/cm; (14)Density: 1.114 g/cm3; (15)Flash Point: 111.9 °C; (16)Enthalpy of Vaporization: 52.96 kJ/mol; (17)Boiling Point: 290.2 °C at 760 mmHg; (18)Vapour Pressure: 0.0021 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-bromo-3-chloro-propane and malonic acid diethyl ester. This reaction will need reagent sodium ethylate.
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Uses of Propanedioic acid,2-(3-chloropropyl)-, 1,3-diethyl ester: it can be used to produce 2-(3-chloropropyl)propane-1,3-diol at temperature of -78 - 0 °C. This reaction will need reagent diisobutylaluminium hydride and solvent toluene. The yield is about 65%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(CCCCl)C(=O)OCC
(2)InChI: InChI=1S/C10H17ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3
(3)InChIKey: WUOPYKKJFZHTRA-UHFFFAOYSA-N