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CAS No.: | 76041-73-1 |
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Name: | 3-Bromo-2-hydroxy-5-(trifluoromethyl)pyridine |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C6H3BrF3NO |
Molecular Weight: | 241.995 |
Synonyms: | 3-Bromo-2-hydroxy-5-trifluoromethylpyridine;3-Bromo-5-(trifluoromethyl)pyridin-2-ol;3-bromo-5-(trifluoromethyl)pyridin-2(1H)-one;3-Bromo-2-hydroxy-5-(trifluoromethyl)pyridine;3-Bromo-5-(trifluoromethyl)-2(1H)-pyridinone;3-bromo-5-(trifluoromethyl)pyridine-2-ol;5-(trifluoromethyl)pyridine-2-thiol; |
Density: | 1.876 g/cm3 |
Boiling Point: | 252.7 °C at 760 mmHg |
Flash Point: | 106.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
Safety: | 45 |
PSA: | 33.12000 |
LogP: | 2.56850 |
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The 2(1H)-Pyridinone,3-bromo-5-(trifluoromethyl)-, with the CAS registry number 76041-73-1, has the systematic nane of 3-bromo-5-(trifluoromethyl)pyridin-2(1H)-one. It belongs to the following product categories: Blocks; Bromides; Pyridines. And the molecular formula of the chemical is C6H3BrF3NO.
The characteristics of 2(1H)-Pyridinone,3-bromo-5-(trifluoromethyl)- are as followings: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.66; (8)ACD/KOC (pH 7.4): 27.46; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 38.31 cm3; (15)Molar Volume: 128.9 cm3; (16)Polarizability: 15.18×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.876 g/cm3; (19)Flash Point: 106.6 °C; (20)Enthalpy of Vaporization: 49.01 kJ/mol; (21)Boiling Point: 252.7 °C at 760 mmHg; (22)Vapour Pressure: 0.019 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Br\C1=C\C(=C/NC1=O)C(F)(F)F
(2)InChI: InChI=1/C6H3BrF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
(3)InChIKey: UWHKLLYQUQPOQK-UHFFFAOYAT