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CAS No.: | 485828-58-8 |
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Name: | 1-(4-Bromophenyl)cyclobutanecarbonitrile |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C11H10BrN |
Molecular Weight: | 236.111 |
Synonyms: | MolPort-003-839-698;ZINC09189801;Cyclobutanecarbonitrile, 1-(4-bromophenyl)-; |
Density: | 1.469 g/cm3 |
Boiling Point: | 336.236 °C at 760 mmHg |
Flash Point: | 157.15 °C |
PSA: | 23.79000 |
LogP: | 3.39438 |
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1-(4-Bromophenyl)cyclobutanecarbonitrile is an organic compound with the formula C11H10BrN, and its systematic name is the same with the product name. With the CAS registry number 485828-58-8, it is also named as Cyclobutanecarbonitrile, 1-(4-bromophenyl)-. In addition, the molecular weight is 236.11.
Physical properties of 1-(4-Bromophenyl)cyclobutanecarbonitrile are: (1)ACD/LogP: 2.872; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.71; (6)ACD/BCF (pH 7.4): 89.71; (7)ACD/KOC (pH 5.5): 869.89; (8)ACD/KOC (pH 7.4): 869.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 55.532 cm3; (15)Molar Volume: 160.741 cm3; (16)Polarizability: 22.015×10-24cm3; (17)Surface Tension: 51.77 dyne/cm; (18)Density: 1.469 g/cm3; (19)Flash Point: 157.15 °C; (20)Enthalpy of Vaporization: 57.937 kJ/mol; (21)Boiling Point: 336.236 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C2(CCC2)C#N)Br
(2)Std. InChI: InChI=1S/C11H10BrN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
(3)Std. InChIKey: DZWFVACFASLQKS-UHFFFAOYSA-N