4,5-Dichloro-1,3-dihydro-2H-benzimidazol-2-one - CAS 273930-54-4

Catalog:	BB068037
Product Name:	4,5-Dichloro-1,3-dihydro-2H-benzimidazol-2-one
CAS:	273930-54-4
Synonyms:	4,5-Dichloro-1,3-dihydro-2H-benzo[d]imidazol-2-one; 4,5-dichloro-2,3-dihydro-1H-1,3-benzodiazol-2-one; 4,5-dichloro-1,3-dihydrobenzimidazol-2-one

Technical Data

IUPAC Name:	4,5-dichloro-1,3-dihydrobenzimidazol-2-one
Description:	4,5-Dichloro-1,3-dihydro-2H-benzimidazol-2-one is derived from 2,3,4-Trichloronitrobenzene (T774430), which is a useful synthetic intermediate that is mainly used as the starting material in the synthesis of third generation quinolone anti-bacterial drugs, such as Lomefloxacin (L469415, HCl) and Ofloxacin (O245750). 2,3,4-Trichloronitrobenzene is also used as the starting material in the synthesis of Aclonifen (A190200); a compound used as a pesticide and herbicide.
Molecular Weight:	203.03
Molecular Formula:	C7H4Cl2N2O
Canonical SMILES:	C1=CC(=C(C2=C1NC(=O)N2)Cl)Cl
InChI:	InChI=1S/C7H4Cl2N2O/c8-3-1-2-4-6(5(3)9)11-7(12)10-4/h1-2H,(H2,10,11,12)
InChI Key:	BNPSZPFJQMZOTF-UHFFFAOYSA-N
References:	Lu, Y., et al. Guangdong Huagong, 36, 20 (2009); Laini, A., et al. Sci. Total Environ., 438, 312 (2012); Fantke, P., et al. Enviorn. Int., 49, 9 (2012).

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.9700681
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	201.9700681
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8