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Benzoic acid,3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]-,methyl ester (147150-35-4)

Identification
Name:Benzoic acid,3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]-,methyl ester
Synonyms:[1,2,4]Triazolo[1,5-c]pyrimidine,benzoic acid deriv.;Amplify;Cloransulam methyl ester;Cloransulam-methyl;DE565;FirstRate;Methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[5,1-c]pyrimidin-2-yl)sulfonylamino]benzoate;
CAS:147150-35-4
Molecular Formula: C15H13ClFN5O5S
Molecular Weight: 429.81
InChI: InChI=1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
Molecular Structure: (C15H13ClFN5O5S) [1,2,4]Triazolo[1,5-c]pyrimidine,benzoic acid deriv.;Amplify;Cloransulam methyl ester;Cloransulam-me...
Properties
Melting Point: 216-218 deg C
Density:1.65g/cm3
Refractive index:1.677
Solubility:In organic solvents: methanol = 0.047 g/100 ml, acetone = 0.436 g/100 ml, toluene = 14 ppm, hexane =
In water (25 deg C) = 16 mg/l (distilled), 3 mg/l (pH 5), 184 mg/l (pH 7), 3430 mg/l (pH 9)
Specification:

The CAS register number of Cloransulam-methyl is 147150-35-4. It also can be called as Methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[5,1-c]pyrimidin-2-yl)sulfonylamino]benzoate and the IUPAC name about this chemical is methyl 3-chloro-2-[(5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonylamino]benzoate. Classification code about this chemical is Herbicide.

Physical properties about Cloransulam-methyl are: (1)ACD/LogP: 3.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 10.75; (6)ACD/BCF (pH 7.4): 2.9; (7)ACD/KOC (pH 5.5): 75.46; (8)ACD/KOC (pH 7.4): 20.35; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 124.37Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 97.68 cm3; (15)Molar Volume: 259.1 cm3; (16)Polarizability: 38.72x10-24cm3; (17)Surface Tension: 60 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cccc(Cl)c1NS(=O)(=O)c2nc3cc(F)nc(OCC)n3n2
(2)InChI: InChI=1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
(3)InChIKey: BIKACRYIQSLICJ-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
(5)Std. InChIKey: BIKACRYIQSLICJ-UHFFFAOYSA-N

Color: Off-white powder
Safety Data
 

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