5-Bromo-2-adamantanone supplier

Name
5-BROMO-2-ADAMANTANONE
EINECS
CAS No. 20098-20-8
Article Data9
CAS DataBase
Density 1.579 g/cm³
Solubility
Melting Point 153 °C
Formula C₁₀H₁₃BrO
Boiling Point 295.3 °C at 760 mmHg
Molecular Weight 229.117
Flash Point 88.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Adamantanone,5-bromo- (8CI);Tricyclo[3.3.1.13,7]decanone, 5-bromo- (9CI);1-Bromoadamantan-4-one;5-Bromo-2-adamantanone;
PSA 17.07000
LogP 2.52910

5-Bromo-2-adamantanone Specification

The IUPAC name of 5-Bromo-2-adamantanone is 5-bromoadamantan-2-one. With the CAS registry number 20098-20-8, it is also named as Tricyclo[3.3.1.13,7]decan-2-one,5-bromo-. The product's category is Adamantanes. In addition, its molecular formula is C₁₀H₁₃BrO and its molecular weight is 229.11.

The other characteristics of 5-Bromo-2-adamantanone can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.21; (6)ACD/BCF (pH 7.4): 14.21; (7)ACD/KOC (pH 5.5): 232.67; (8)ACD/KOC (pH 7.4): 232.67; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 50.03 cm³; (15)Molar Volume: 145 cm³; (16)Polarizability: 19.83×10^-24cm³; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.579 g/cm³; (19)Flash Point: 88.4 °C; (20)Melting Point: 153 °C; (21)Enthalpy of Vaporization: 53.5 kJ/mol; (22)Boiling Point: 295.3 °C at 760 mmHg; (23)Vapour Pressure: 0.00154 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: BrC13CC2C(=O)C(C1)CC(C2)C3
(2)InChI: InChI=1/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
(3)InChIKey: TXEWIOREYPSNRR-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C10H13BrO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
(5)Std. InChIKey: TXEWIOREYPSNRR-UHFFFAOYSA-N

Product Name

5-BROMO-2-ADAMANTANONE

5-Bromo-2-adamantanone Specification

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