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Name
2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
- EINECS
- CAS No. 111992-11-1
- Article Data3
- CAS DataBase
- Density 1.97 g/cm3
- Solubility
- Melting Point
- Formula C10H6BrF3N4O3
- Boiling Point 370.9 °C at 760 mmHg
- Molecular Weight 367.08
- Flash Point 178.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one;
- PSA 85.64000
- LogP 3.07050
2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one Specification
With the CAS registry number 111992-11-1, the systematic name of this chemical is 2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one. It is an organic compound with the formula C10H6BrF3N4O3. The molecular weight is 367.08 and the density is 1.97 g/cm3.
The other characteristics of 2-(4-Bromo-2-fluoro-5-nitrophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one can be summarized as: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 2.55; (4)ACD/BCF (pH 5.5): 50.69; (5)ACD/BCF (pH 7.4): 50.69; (6)ACD/KOC (pH 5.5): 578.06; (7)ACD/KOC (pH 7.4): 578.06; (8)#H bond acceptors: 7; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 81.73Å2; (11)Index of Refraction: 1.651; (12)Molar Refractivity: 67.99 cm3; (13)Molar Volume: 185.9 cm3; (14)Polarizability: 26.95×10-24cm3; (15)Surface Tension: 55 dyne/cm; (16)Flash Point: 178.1 °C; (17)Enthalpy of Vaporization: 61.79 kJ/mol; (18)Boiling Point: 370.9 °C at 760 mmHg; (19)Vapour Pressure: 1.07E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c1cc(c(F)cc1Br)N2/N=C(/C)N(C2=O)C(F)F
(2)InChI: InChI=1/C10H6BrF3N4O3/c1-4-15-17(10(19)16(4)9(13)14)8-3-7(18(20)21)5(11)2-6(8)12/h2-3,9H,1H3
(3)InChIKey: VAFDVJVPVDZHRK-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C10H6BrF3N4O3/c1-4-15-17(10(19)16(4)9(13)14)8-3-7(18(20)21)5(11)2-6(8)12/h2-3,9H,1H3
(5)Std. InChIKey: VAFDVJVPVDZHRK-UHFFFAOYSA-N
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