-
Name
2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one
- EINECS
- CAS No. 111992-09-7
- Article Data1
- CAS DataBase
- Density 1.78 g/cm3
- Solubility
- Melting Point
- Formula C9H7BrFN3O
- Boiling Point
- Molecular Weight 272.076
- Flash Point
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1-(4-bromo-2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one;2-(4-BROMO-2-FLUOROPHENYL)-1,2-DIHYDRO-5-METHYL-3H-1,2,4-TRIAZOL-3-ONE;
- PSA 50.68000
- LogP 1.77060
2-(4-Bromo-2-fluorophenyl)-1,2-dihydro-5-methyl-3H-1,2,4-triazol-3-one Specification
With the CAS registry number 111992-09-7, the systematic name of this chemical is 2-(4-bromo-2-fluorophenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one. It is an organic compound with the formula C9H7BrFN3O. And the molecular weight is 272.07.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.33; (6)ACD/BCF (pH 7.4): 2.26; (7)ACD/KOC (pH 5.5): 63.75; (8)ACD/KOC (pH 7.4): 61.78; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.7 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 57.07 cm3; (15)Molar Volume: 152.5 cm3; (16)Polarizability: 22.62×10-24 cm3; (17)Surface Tension: 51 dyne/cm; (18)Density: 1.78 g/cm3.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(F)c(cc1)N2/N=C(/C)NC2=O
2. InChI:InChI=1/C9H7BrFN3O/c1-5-12-9(15)14(13-5)8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,12,13,15)
3. InChIKey:CGFGUJRUOGAXSM-UHFFFAOYAV
4. Std. InChI:InChI=1S/C9H7BrFN3O/c1-5-12-9(15)14(13-5)8-3-2-6(10)4-7(8)11/h2-4H,1H3,(H,12,13,15)
5. Std. InChIKey:CGFGUJRUOGAXSM-UHFFFAOYSA-N
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