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| CAS No.: | 36476-86-5 |
|---|---|
| Name: | 1-Benzhydrylazetane-3-carbonitrile |
| Article Data: | 8 |
| Molecular Structure: | |
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|
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| Formula: | C17H16N2 |
| Molecular Weight: | 248.327 |
| Synonyms: | 1-(Diphenylmethyl)-3-azetidinecarbonitrile;1-(Diphenylmethyl)-3-cyanoazetidine;1-Benzhydryl-3-azetidinecarbonitrile;1-Benzhydryl-3-cyanoazetidine;3-Cyano-1-(diphenylmethyl)azetidine; |
| Density: | 1.15 g/cm3 |
| Melting Point: | 150-153 °C |
| Boiling Point: | 384.3 °C at 760 mmHg |
| Flash Point: | 164 °C |
| Appearance: | White solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21/22-36/37/38-34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3276 |
| PSA: | 27.03000 |
| LogP: | 3.16928 |
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Specification
The 3-Azetidinecarbonitrile,1-(diphenylmethyl)- is an organic compound with the formula C17H16N2. The IUPAC name of this chemical is 1-benzhydrylazetidine-3-carbonitrile. With the CAS registry number 36476-86-5, it is also named as 1-(Diphenylmethyl)-3-azetidinecarbonitrile. The product's categories are Azetidine; Aromatics; Heterocycles. It is white solid which is a proline analog and proline formation inhibitor.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 11.74; (6)ACD/BCF (pH 7.4): 38.2; (7)ACD/KOC (pH 5.5): 143.93; (8)ACD/KOC (pH 7.4): 468.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.628; (13)Molar Refractivity: 76.35 cm3; (14)Molar Volume: 215 cm3; (15)Polarizability: 30.26×10-24 cm3; (16)Surface Tension: 52.9 dyne/cm; (17)Enthalpy of Vaporization: 63.29 kJ/mol; (18)Vapour Pressure: 4.14E-06 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 248.131349; (21)MonoIsotopic Mass: 248.131349; (22)Topological Polar Surface Area: 27; (23)Heavy Atom Count: 19; (24)Complexity: 306.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. And it also can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:N#CC3CN(C(c1ccccc1)c2ccccc2)C3
2. InChI:InChI=1/C17H16N2/c18-11-14-12-19(13-14)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17H,12-13H2