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CAS No.: | 50458-79-2 |
---|---|
Name: | Ethyl isoquinoline-3-carboxylate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C12H11NO2 |
Molecular Weight: | 201.225 |
Synonyms: | Ethyl 3-isoquinolinecarboxylate;Ethyl isoquinolin-3-carboxylate; |
Density: | 1.176 g/cm3 |
Boiling Point: | 355.52 °C at 760 mmHg |
Flash Point: | 168.813 °C |
PSA: | 39.19000 |
LogP: | 2.41150 |
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The CAS register number of Ethyl isoquinoline-3-carboxylate is 50458-79-2. It also can be called as Ethyl 3-isoquinolinecarboxylate. The molecular formula about this chemical is C12H11NO2 and the molecular weight is 201.22.
Physical properties about Ethyl isoquinoline-3-carboxylate are: (1)ACD/LogP: 2.32; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 31; (5)ACD/BCF (pH 7.4): 31; (6)ACD/KOC (pH 5.5): 406; (7)ACD/KOC (pH 7.4): 407; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 39.19 Å2; (11)Index of Refraction: 1.6; (12)Molar Refractivity: 58.593 cm3; (13)Molar Volume: 171.173 cm3; (14)Polarizability: 23.228x10-24cm3; (15)Surface Tension: 47.718 dyne/cm; (16)Density: 1.176 g/cm3; (17)Flash Point: 168.813 °C; (18)Enthalpy of Vaporization: 60.068 kJ/mol; (19)Boiling Point: 355.52 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c2ncc1ccccc1c2
(2)InChI: InChI=1/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
(3)InChIKey: IFSCYCNNAIADLI-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C12H11NO2/c1-2-15-12(14)11-7-9-5-3-4-6-10(9)8-13-11/h3-8H,2H2,1H3
(5)Std. InChIKey: IFSCYCNNAIADLI-UHFFFAOYSA-N