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| CAS No.: | 39829-16-8 |
|---|---|
| Name: | Methyl 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylate |
| Molecular Structure: | |
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| Formula: | C11H10O5 |
| Molecular Weight: | 222.197 |
| Synonyms: | Glycidicacid, 3-(3,4-methylenedioxyphenyl)-, methyl ester (6CI);Oxiranecarboxylicacid, 3-(1,3-benzodioxol-5-yl)-, methyl ester (9CI);Methyl b,3,4-methylenedioxyphenylglycidate;NSC 107437; |
| Density: | 1.413 g/cm3 |
| Melting Point: | 65℃ |
| Boiling Point: | 313.358 °C at 760 mmHg |
| Flash Point: | 138.009 °C |
| PSA: | 57.29000 |
| LogP: | 1.02820 |
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Specification
Methyl 3-(1,3-benzodioxol-5-yl)-2-oxiranecarboxylate, with the CAS registry number 39829-16-8, is also named as 2-Oxiranecarboxylicacid, 3-(1,3-benzodioxol-5-yl)-, methyl ester. This chemical's molecular formula is C11H10O5 and molecular weight is 222.19. What's more, its systematic name is Methyl 3-(1,3-benzodioxol-5-yl)-2-oxiranecarboxylate.
Physical properties of Methyl 3-(1,3-benzodioxol-5-yl)-2-oxiranecarboxylate are: (1)ACD/LogP: 1.267; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.41; (6)ACD/BCF (pH 7.4): 5.41; (7)ACD/KOC (pH 5.5): 116.55; (8)ACD/KOC (pH 7.4): 116.55; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.29 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 52.385 cm3; (15)Molar Volume: 157.257 cm3; (16)Polarizability: 20.767×10-24cm3; (17)Surface Tension: 52.8 dyne/cm; (18)Density: 1.413 g/cm3; (19)Flash Point: 138.009 °C; (20)Enthalpy of Vaporization: 55.443 kJ/mol; (21)Boiling Point: 313.358 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C3OC3c2cc1OCOc1cc2
(2)Std. InChI: InChI=1S/C11H10O5/c1-13-11(12)10-9(16-10)6-2-3-7-8(4-6)15-5-14-7/h2-4,9-10H,5H2,1H3
(3)Std. InChIKey: NWSJMUCMPCFBOB-UHFFFAOYSA-N