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1-(2-Bromoethyl)adamantane

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Name

1-(2-Bromoethyl)adamantane

EINECS
CAS No. 773-37-5 Density 1.314 g/cm3
Solubility Melting Point
Formula C12H19Br Boiling Point 246.4 °C at 760 mmHg
Molecular Weight 243.18 Flash Point 96.6 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 773-37-5 (1-(2-Bromoethyl)adamantane) Hazard Symbols
Synonyms

Adamantane,1-(2-bromoethyl)- (7CI,8CI);1-(2-Bromoethyl)adamantane;1-(b-Bromoethyl)adamantane;2-Bromo-1-adamantylethane;

 

1-(2-Bromoethyl)adamantane Specification

The IUPAC name of 1-(2-Bromoethyl)adamantane is 1-(2-bromoethyl)adamantane. With the CAS registry number 773-37-5, it is also named as Tricyclo[3.3.1.13,7]decane,1-(2-bromoethyl)-. The product's category is adamantane derivatives. Moreover, its molecular formula is C12H19Br and its molecular weight is 243.18. 

The other characteristics of 1-(2-Bromoethyl)adamantane can be summarized as: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.09; (4)ACD/LogD (pH 7.4): 5.09; (5)ACD/BCF (pH 5.5): 4376.75; (6)ACD/BCF (pH 7.4): 4376.75; (7)ACD/KOC (pH 5.5): 14058.2; (8)ACD/KOC (pH 7.4): 14058.2; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 59.18 cm3; (15)Molar Volume: 184.9 cm3; (16)Polarizability: 23.46×10-24cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.314 g/cm3; (19)Flash Point: 96.6 °C; (20)Enthalpy of Vaporization: 46.39 kJ/mol; (21)Boiling Point: 246.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0428 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:BrCCC13CC2CC(CC(C1)C2)C3
(2)InChI:InChI=1/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
(3)InChIKey:OVKAIZXCUJMFLN-UHFFFAOYAQ
(4)Std. InChI:InChI=1S/C12H19Br/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,1-8H2
(5)Std. InChIKey:OVKAIZXCUJMFLN-UHFFFAOYSA-N

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