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  • Prothioconazole-desthio
Name:Prothioconazole-desthio
CAS No:120983-64-4

PRODUCT DESCRIPTION

【Name】
1H-1,2,4-Triazole-1-ethanol,a-(1-chlorocyclopropyl)-a-[(2-chlorophenyl)methyl]-
【Iupac name】
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,
4-triazol-1-yl)propan-2-ol
【CAS Registry number】
120983-64-4
【Synonyms】
2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
【Molecular Formula】
C14H15Cl2N3O (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2
【Canonical SMILES】
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl
【MOL File】
120983-64-4.mol

Chemical and Physical Properties

【Density】
1.42g/cm3
【Boiling Point】
508.2°Cat760mmHg
【Vapour】
3.75E-11mmHg at 25°C
【Refractive Index】
1.656
【Flash Point】
261.2°C
【Computed Properties】
Molecular Weight:312.1944 [g/mol]
Molecular Formula:C14H15Cl2N3O
XLogP3-AA:2.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:5
Exact Mass:311.059218
MonoIsotopic Mass:311.059218
Topological Polar Surface Area:50.9
Heavy Atom Count:20
Formal Charge:0
Complexity:353
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:2
Effective Rotor Count:5.6
Conformer Sampling RMSD:0.8
CID Conformer Count:32

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