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Methyl 1-(diphenylmethyl)azetidine-3-carboxylate

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Name

Methyl 1-(diphenylmethyl)azetidine-3-carboxylate

EINECS N/A
CAS No. 53871-06-0 Density 1.163 g/cm3
PSA 29.54000 LogP 2.81870
Solubility N/A Melting Point 67-70 °C
Formula C18H19NO2 Boiling Point 365.6 °C at 760 mmHg
Molecular Weight 281.354 Flash Point 122.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 53871-06-0 (Methyl 1-(diphenylmethyl)azetidine-3-carboxylate) Hazard Symbols N/A
Synonyms

1-BENZHYDRYL-AZETIDINE-3-CARBOXYLIC ACID METHYL ESTER;BUTTPARK 37\04-18;3-AZETIDINECARBOXYLIC ACID, 1-(DIPHENYLMETHYL)-, METHYL ESTER;METHYL 1-BENZHYDRYLAZETIDINE-3-CARBOXYLATE;N-BENZHYDRYLAZETIDINE-3-CARBOXYLIC ACID METHYL ESTER;

Article Data 5

Methyl 1-(diphenylmethyl)azetidine-3-carboxylate Specification

The Methyl 1-(diphenylmethyl)azetidine-3-carboxylate is an organic compound with the formula C18H19NO2. The IUPAC name of this chemical is methyl 1-benzhydrylazetidine-3-carboxylate. With the CAS registry number 53871-06-0, it is also named as 3-Azetidinecarboxylic acid, 1-(diphenylmethyl)-, methyl ester.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 2.42; (6)ACD/BCF (pH 7.4): 72.35; (7)ACD/KOC (pH 5.5): 21.74; (8)ACD/KOC (pH 7.4): 650.14; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 81.91 cm3; (14)Molar Volume: 241.7 cm3; (15)Polarizability: 32.47×10-24 cm3; (16)Surface Tension: 47.9 dyne/cm; (17)Enthalpy of Vaporization: 61.2 kJ/mol; (18)Vapour Pressure: 1.55E-05 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 281.141579; (21)MonoIsotopic Mass: 281.141579; (22)Topological Polar Surface Area: 29.5; (23)Heavy Atom Count: 21; (24)Complexity: 321.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)C3CN(C(c1ccccc1)c2ccccc2)C3
2. InChI:InChI=1/C18H19NO2/c1-21-18(20)16-12-19(13-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

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