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CAS No.: | 36476-84-3 |
---|---|
Name: | 1-Benzhydryl-3-bromoazetidine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C16H16BrN |
Molecular Weight: | 302.214 |
Synonyms: | 1-Benzhydryl-3-bromo-azetidine; |
Density: | 1.383 g/cm3 |
Boiling Point: | 356.897 °C at 760 mmHg |
Flash Point: | 169.646 °C |
PSA: | 3.24000 |
LogP: | 3.79300 |
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The CAS registry number of Azetidine,3-bromo-1-(diphenylmethyl)- is 36476-84-3. This chemical's molecular formula is C16H16BrN and molecular weight is 302.2089. What's more, its systematic name is 1-Benzhydryl-3-bromo-azetidine.
Physical properties about the Azetidine,3-bromo-1-(diphenylmethyl)- are: (1) ACD/LogP: 3.78; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.21; (4) ACD/LogD (pH 7.4): 3.763; (5) ACD/BCF (pH 5.5): 118.471; (6) ACD/BCF (pH 7.4): 422.724; (7) ACD/KOC (pH 5.5): 732.442; (8) ACD/KOC (pH 7.4): 2613.47; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 3.24 Å2; (13) Index of Refraction: 1.64; (14) Molar Refractivity: 78.755 cm3; (15) Molar Volume: 218.542 cm3; (16) Polarizability: 31.221×10-24 cm3; (17) Surface Tension: 50.762 dyne/cm; (18) Density: 1.383 g/cm3; (19) Flash Point: 169.646 °C; (20) Enthalpy of Vaporization: 60.221 kJ/mol; (21) Boiling Point: 356.897 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25 °C.
Preparation of Azetidine,3-bromo-1-(diphenylmethyl)-: this chemical can be prepared by 1-Benzhydryl-3-methanesulfonyloxy-azetidine.This reaction needs reagents NaBr, LiBr, Li2CO3 and solvent tetrahydrofuran. The yield is 81 %. And the reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)C(c2ccccc2)N3CC(C3)Br
(2) InChI: InChI=1/C16H16BrN/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
(3) InChIKey: PVINDRYACMYZAW-UHFFFAOYAR