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| CAS No.: | 6001-87-2 |
|---|---|
| Name: | 3-CHLOROPROPIONIC ACID METHYL ESTER |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C4H7ClO2 |
| Molecular Weight: | 122.551 |
| Synonyms: | Propionicacid, 3-chloro-, methyl ester (7CI,8CI);3-Chloropropanoic acid methyl ester;3-Chloropropionic acid methyl ester;Methyl 3-chloropropanoate;Methyl3-chloropropionate;Methyl b-chloropropionate;NSC 70171;3-chloro-propionic acid methyl ester; |
| EINECS: | 227-844-4 |
| Density: | 1.119 g/cm3 |
| Boiling Point: | 156 °C at 760 mmHg |
| Flash Point: | 40.5 °C |
| PSA: | 26.30000 |
| LogP: | 0.78830 |
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Specification
The Propanoic acid,3-chloro-, methyl ester, with CAS registry number 6001-87-2, has the systematic name of methyl 3-chloropropanoate. Besides this, it is also called 3-Chloropropionic acid methyl ester. And the chemical formula of this chemical is C4H7ClO2. What's more, its EINECS is 227-844-4.
Physical properties of Propanoic acid,3-chloro-, methyl ester: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 0.78; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.411; (10)Molar Refractivity: 27.2 cm3; (11)Molar Volume: 109.4 cm3; (12)Polarizability: 10.78×10-24cm3; (13)Surface Tension: 29.2 dyne/cm; (14)Density: 1.119 g/cm3; (15)Flash Point: 40.5 °C; (16)Enthalpy of Vaporization: 39.27 kJ/mol; (17)Boiling Point: 156 °C at 760 mmHg; (18)Vapour Pressure: 2.95 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol and β-Chlorproπonsaeurevinylester. This reaction will need reagent p-TsOH. The reaction time is 8 hour(s). The yield is about 86%.
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You can still convert the following datas into molecular structure:
(1)SMILES: ClCCC(=O)OC
(2)InChI: InChI=1/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3
(3)InChIKey: GZGJIACHBCQSPC-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C4H7ClO2/c1-7-4(6)2-3-5/h2-3H2,1H3
(5)Std. InChIKey: GZGJIACHBCQSPC-UHFFFAOYSA-N
The toxicity data is as follows:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source mouse LD50 intraperitoneal 500mg/kg (500mg/kg) National Technical Information Service. Vol. AD277-689,