1-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone - CAS 132653-23-7

Name: 1-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB055759
Product Name:	1-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone
CAS:	132653-23-7
Synonyms:	1-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone

Technical Data

IUPAC Name:	1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-yl)ethanone
Description:	1-(2,4-Dichlorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethanone is an intermediate in the synthesis of Propiconazole (P770100) related compounds.
Molecular Weight:	256.09
Molecular Formula:	C10H7Cl2N3O
Canonical SMILES:	C1=CC(=C(C=C1Cl)Cl)C(=O)CN2C=NN=C2
InChI:	InChI=1S/C10H7Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-5-13-14-6-15/h1-3,5-6H,4H2
InChI Key:	FFWSWNHCDIRKPZ-UHFFFAOYSA-N
Solubility:	Acetone, DCM, Methanol
Appearance:	Pale Yellow Solid
References:	Herrero, M., et al. J. Org. Chem., 73, 36 (2008).

Complexity:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.9966172
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	254.9966172
Rotatable Bond Count:	3
Topological Polar Surface Area:	47.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2