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Basic Information
CAS No.: 134507-62-3
Name: 4'-fluorococaine
Article Data: 1
Cas Database
Molecular Structure:
Molecular Structure of 134507-62-3 (4'-fluorococaine)
Formula: C17H20FNO4
Molecular Weight: 321.3434
Synonyms: 8-Azabicyclo[3.2.1]octane-2-carboxylicacid, 3-[(4-fluorobenzoyl)oxy]-8-methyl-, methyl ester, [1R-(exo,exo)]-;
Density: 1.272 g/cm3
Boiling Point: 398.92 °C at 760 mmHg
Flash Point: 195.06 °C
PSA: 55.84000
LogP: 1.94470
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The 4'-Fluorococaine is an organic compound with the formula C17H20FNO4. The systematic name of this chemical is methyl (1S,3S,4R,5R)-3-(4-fluorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate. With the CAS registry number 134507-62-3, it is also named as 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-((4-fluorobenzoyl)oxy)-8-methyl-, methyl ester, (1R-(exo,exo))-.

Physical properties about 4'-Fluorococaine are: (1)ACD/LogP: 3.16; (2)ACD/LogD (pH 5.5): 0.31; (3)ACD/LogD (pH 7.4): 1.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 6.99; (6)ACD/KOC (pH 5.5): 1.75; (7)ACD/KOC (pH 7.4): 58.73; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.556; (12)Molar Refractivity: 81.22 cm3; (13)Molar Volume: 252.6 cm3; (14)Polarizability: 32.19×10-24cm3; (15)Surface Tension: 47.1 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 195.1 °C; (18)Enthalpy of Vaporization: 64.96 kJ/mol; (19)Boiling Point: 398.9 °C at 760 mmHg; (20)Vapour Pressure: 1.42E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(=O)O[C@H]2C[C@H]3N(C)[C@H]([C@H]2C(=O)OC)CC3
(2)InChI: InChI=1/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14-,15+/m0/s1
(4)Std. InChI: InChI=1S/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14-,15+/m0/s1