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CAS No.: | 172883-97-5 |
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Name: | 3-pseudotropyl-4fluorobenzoate |
Molecular Structure: | |
Formula: | C15H18 F N O2 |
Molecular Weight: | 263.312 |
Synonyms: | 4-Fluorotropacocaine; |
Density: | 1.21±0.1 g/cm3(Predicted) |
Boiling Point: | 344.0±32.0 °C(Predicted) |
PSA: | 29.54000 |
LogP: | 2.54560 |
The 4-Fluorotropacocaine, with the CAS registry number 172883-97-5, is also known as 3-(p-Fluorobenzoyloxy)tropane.It belongs to the product categories of intermediate. This chemical's molecular formula is C15H18FNO2 and molecular weight is 263.31. What's more,Its systematic name is (1R,5R)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 4-fluorobenzoate.
Physical properties about 4-Fluorotropacocaine are:(1)ACD/LogP: 3.29±0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.22; (8)ACD/KOC (pH 7.4): 5.30; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.561; (13)Molar Refractivity: 70.1±0.4 cm3; (14)Molar Volume: 216.5±5.0 cm3; (15)Polarizability: 27.8±0.5 10-24cm3; (16)Surface Tension: 44.2±5.0 dyne/cm; (17)Density: 1.2±0.1 g/cm3 ; (18)Flash Point: 161.8±25.1 °C; (19)Enthalpy of Vaporization: 58.8±3.0 kJ/mol; (20)Boiling Point: 344.0±32.0 °C at 760 mmHg; (21)Vapour Pressure: 0.0±0.8 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CN1[C@H]2C[C@@H](C[C@H]1CC2)OC(=O)c3ccc(cc3)F;
(2)Std. InChI:InChI=1S/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3/t12-,13-/m1/s1;
(3)Std. InChIKey:YXDFSLSXLYAAPF-CHWSQXEVSA-N;