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111992-16-6

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Basic Information
CAS No.: 111992-16-6
Name: 2-(2,4-Dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one
Article Data: 10
Molecular Structure:
Molecular Structure of 111992-16-6 (2-(2,4-Dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one)
Formula: C10H7Cl2F2N3O
Molecular Weight: 294.08
Synonyms: 1-(2,4-Dichloro)-4-Difluoromethyl-4,5-Dihydor-3-Methyl-1H- 1,2,4-Triazol-5-(1H)-One
Density: 1.60 g/cm3
Melting Point: 111-113 °C
Boiling Point: 335.639 °C at 760 mmHg
Flash Point: 156.789 °C
PSA: 39.82000
LogP: 3.04430
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Specification

With the CAS registry number 111992-16-6, the systematic name of this chemical is 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one. It is an organic compound with the formula C10H7Cl2F2N3O. The molecular weight is 294.08 and the density is 1.60 g/cm3.

The other characteristics of 2-(2,4-Dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3H-1,2,4-triazol-3-one can be summarized as: (1)ACD/LogP: 4.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 188; (6)ACD/BCF (pH 7.4): 188; (7)ACD/KOC (pH 5.5): 1477; (8)ACD/KOC (pH 7.4): 1477; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.91 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 64.106 cm3; (15)Molar Volume: 183.766 cm3; (16)Polarizability: 25.414×10-24 cm3; (17)Surface Tension: 44.662 dyne/cm; (18)Density: 1.6 g/cm3; (19)Flash Point: 156.789 °C; (20)Enthalpy of Vaporization: 57.872 kJ/mol; (21)Boiling Point: 335.639 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:FC(F)N2\C(=N/N(c1c(Cl)cc(Cl)cc1)C2=O)C
2. InChI:InChI=1/C10H7Cl2F2N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
3. InChIKey:XNMSYRWOPSLMRJ-UHFFFAOYAY
4. Std. InChI:InChI=1S/C10H7Cl2F2N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
5. Std. InChIKey:XNMSYRWOPSLMRJ-UHFFFAOYSA-N