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| CAS No.: | 35444-44-1 |
|---|---|
| Name: | METHYL ADIPOYL CHLORIDE |
| Article Data: | 58 |
| Molecular Structure: | |
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| Formula: | C7H11ClO3 |
| Molecular Weight: | 178.616 |
| Synonyms: | Valericacid, 5-(chloroformyl)-, methyl ester (6CI,7CI);5-(Methoxycarbonyl)pentanoylchloride;5-Carbomethoxypentanoyl chloride;5-Carbomethoxyvaleryl chloride;5-Chlorocarbonylpentanoic acid methyl ester;6-Chloro-6-oxohexanoic acid methylester;Adipic acid chloride methyl ester;Adipic acid methyl ester chloride;Adipic acid monomethyl ester chloride;Adipoyl chloride monomethyl ester;Methyl 5-(chlorocarbonyl)pentanoate;Methyl 5-(chloroformyl)pentanoate;Methyl6-chloro-6-oxohexanoate;Hexanoic acid,6-chloro-6-oxo-, methyl ester;Monomethyl adipoyl chloride; |
| EINECS: | 252-569-1 |
| Density: | 1.144 g/cm3 |
| Boiling Point: | 211 °C at 760 mmHg |
| Flash Point: | 80.9 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 43.37000 |
| LogP: | 1.48520 |
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Specification
The Methyl adipyl chloride, with the CAS registry number 35444-44-1, is also known as Adipic acid monomethyl ester chloride. Its EINECS number is 252-569-1. This chemical's molecular formula is C7H11ClO3 and molecular weight is 178.61. What's more, its systematic name is methyl 6-chloro-6-oxohexanoate. It should be sealed and stored in a cool and dry place.
Physical properties of Methyl adipyl chloride are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/BCF (pH 5.5): 5.19; (5)ACD/KOC (pH 5.5): 113.17; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 43.37 Å2; (10)Index of Refraction: 1.44; (11)Molar Refractivity: 41.13 cm3; (12)Molar Volume: 156 cm3; (13)Surface Tension: 34.7 dyne/cm; (14)Density: 1.144 g/cm3; (15)Flash Point: 80.9 °C; (16)Enthalpy of Vaporization: 44.73 kJ/mol; (17)Boiling Point: 211 °C at 760 mmHg; (18)Vapour Pressure: 0.186 mmHg at 25°C.
Preparation: this chemical can be prepared by hexanedioic acid monomethyl ester at the temperature of 80 °C. This reaction will need reagent oxalyl chloride and solvent benzene with the reaction time of 30 min. The yield is about 91%.
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Uses of Methyl adipyl chloride: it can be used to produce 6-oxo-hexanoic acid methyl ester at the temperature of 20 °C. It will need reagent H2, 2,6-lutidine and solvent tetrahydrofuran with the reaction time of 14 hours. This reaction will also need catalyst 10% Pd/C. The yield is about 53%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)CCCCC(=O)Cl
(2)InChI: InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3
(3)InChIKey: HDLGIEZOMYJKAK-UHFFFAOYSA-N