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Benzenepropanoic acid, a,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro- (128621-72-7)

Identification
Name:Benzenepropanoic acid, a,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-
Synonyms:Carfentrazone;
CAS:128621-72-7
Molecular Formula: C13H10Cl2F3N3O3
Molecular Weight: 384.14
InChI: InChI=1/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)
Molecular Structure: (C13H10Cl2F3N3O3) Carfentrazone;
Properties
Density:1.67 g/cm3
Refractive index:1.609
Appearance:viscous yellow liquid
Specification:

The IUPAC name of Carfentrazone is 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid . With the CAS registry number 128621-72-7, it is also named as Benzenepropanoic acid, .alpha.,2-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluoro- ; 2-Chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid ; Carfentrazone-ethyl chloropropionic acid .

The pure product is a viscous yellow liquid. The solubility in water is 12μg/L (20°C) and 22μg/L (5°C). The half-life in soil is only a few hours. Carfentrazone acts by inhibition of protoporphyrinogen oxidase, leading to membrane disruption. It is used in the Post-emergence control in cereals of a wide range of broad-leaved weeds, especially Galium aparine, Abutilon theophrasti, Ipomoea hederacea var. hederacea, Chenopodium album and several mustard species, at 9-35 g/ha. Because it can be absorbed by foliage with limited translocation. It also has good tolerance in wheat, barley and rice.

The other characteristics of this product can be summarized as: (1)ACD/BCF (pH 5.5): 1 ; (2)ACD/BCF (pH 7.4): 1 ; (3)ACD/KOC (pH 5.5): 1 ; (4)ACD/KOC (pH 7.4): 1 ; (5)#H bond acceptors: 6 ; (6)#H bond donors: 1 ; (7)#Freely Rotating Bonds: 5 ; (8)Index of Refraction: 1.609 ; (9)Molar Refractivity: 79.5 cm3 ; (10)Molar Volume: 229.4 cm3 ; (11)Polarizability: 31.51×10-24 cm3 ; (12)Surface Tension: 47.4 dyne/cm ; (13)Enthalpy of Vaporization: 77.51 kJ/mol ; (14)Vapour Pressure: 9.63E-10 mmHg at 25°C ; (15)Rotatable Bond Count: 5 ; (16)Exact Mass: 383.005131 ; (17)MonoIsotopic Mass: 383.005131 ; (18)Topological Polar Surface Area: 73.2 ; (19)Heavy Atom Count: 24.

People can use the following data to convert to the molecule structure. SMILES: O=C(O)C(Cl)Cc2c(Cl)cc(F)c(N1/N=C(\N(C1=O)C(F)F)C)c2; InChI: InChI=1/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23).

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