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278597-28-7

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Basic Information
CAS No.: 278597-28-7
Name: 3-(2,6-DICHLORO-PHENYL)-5-ISOPROPYL-ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER
Article Data: 11
Molecular Structure:
Molecular Structure of 278597-28-7 (3-(2,6-DICHLORO-PHENYL)-5-ISOPROPYL-ISOXAZOLE-4-CARBOXYLIC ACID METHYL ESTER)
Formula: C14H13Cl2NO3
Molecular Weight: 314.168
Synonyms: Methyl 3-(2,6-dichlorophenyl)-5-isopropyl-1,2-oxazole-4-carboxylate;Methyl 3-(2,6-dichlorophenyl)-5-isopropyl-isoxazole-4-carboxylate;4-Isoxazolecarboxylicacid, 3-(2,6-dichlorophenyl)-5-(1-methylethyl)-, methyl ester;
Density: 1.295 g/cm3
Boiling Point: 427.9 °C at 760 mmHg
Flash Point: 212.6 °C
PSA: 52.33000
LogP: 4.55840
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Specification

The 3-(2,6-Dichlorophenyl)-5-isopropylisoxazole-4-carboxylic acid methyl ester, with the CAS registry number 278597-28-7, is also known as Methyl 3-(2,6-dichlorophenyl)-5-isopropyl-isoxazole-4-carboxylate. This chemical's molecular formula is C14H13Cl2NO3 and formula weight is 314.16. What's more, its systematic name is methyl 3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carboxylate.

Physical properties of 3-(2,6-Dichlorophenyl)-5-isopropylisoxazole-4-carboxylic acid methyl ester are: (1)ACD/LogP: 4.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/BCF (pH 5.5): 233; (5)ACD/KOC (pH 5.5): 1722; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 52.33 Å2; (10)Index of Refraction: 1.547; (11)Molar Refractivity: 76.984 cm3; (12)Molar Volume: 242.603 cm3; (13)Surface Tension: 42.763 dyne/cm; (14)Density: 1.295 g/cm3; (15)Flash Point: 212.608 °C; (16)Enthalpy of Vaporization: 68.299 kJ/mol; (17)Boiling Point: 427.936 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c2onc(c1c(Cl)cccc1Cl)c2C(=O)OC
(2)InChI: InChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
(3)InChIKey: JEZLCCYWLZURAL-UHFFFAOYSA-N