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| CAS No.: | 166953-64-6 |
|---|---|
| Name: | BENZYL 4-BROMOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C13H16BrNO2 |
| Molecular Weight: | 298.18 |
| Synonyms: | benzyl 4-bromopiperidine-1-carboxylate;Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate, 90+%;4-bromo-n-cbz piperidine; |
| Density: | 1.418g/cm3 |
| Boiling Point: | 385.1 °C at 760 mmHg |
| Flash Point: | 186.7 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 29.54000 |
| LogP: | 3.12040 |
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- Total:18 Page 1 of 1 1
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Specification
The Benzyl 4-bromopiperidine-1-carboxylate with cas registry number of 166953-64-6, belongs to the following product categorie: API intermediates. Its systematic name and IUPAC name are the same, which is benzyl 4-bromopiperidine-1-carboxylate. And its refractive index is 1.5590.
Physical properties about this chemical are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.2; (6)ACD/BCF (pH 7.4): 95.2; (7)ACD/KOC (pH 5.5): 907.67; (8)ACD/KOC (pH 7.4): 907.67; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 69.84 cm3; (15)Molar Volume: 210.1 cm3; (16)Polarizability: 27.69×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Enthalpy of Vaporization: 63.38 kJ/mol; (19)Vapour Pressure: 3.91E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC2CCN(C(=O)OCc1ccccc1)CC2;
(2)InChI: InChI=1/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2;
(3)InChIKey: BFWKSPOSMPKTSV-UHFFFAOYAR;
(4)Std. InChI: InChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2;
(5)Std. InChIKey: BFWKSPOSMPKTSV-UHFFFAOYSA-N