2-Chlorobenzimidazole - CAS 4857-06-1

Catalog:	BB026552
Product Name:	2-Chlorobenzimidazole
CAS:	4857-06-1
Synonyms:	2-chloro-1H-benzimidazole; 2-chloro-1H-benzimidazole

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Computed Properties

IUPAC Name:	2-chloro-1H-benzimidazole
Description:	2-Chlorobenzimidazole (CAS# 4857-06-1) is a useful research chemical.
Molecular Weight:	152.58
Molecular Formula:	C7H5ClN2
Canonical SMILES:	C1=CC=C2C(=C1)NC(=N2)Cl
InChI:	InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
InChI Key:	AYPSHJCKSDNETA-UHFFFAOYSA-N
Boiling Point:	328.5 °C at 760 mmHg
Density:	1.425 g/cm³
MDL:	MFCD00051944
LogP:	2.21630

Publication Number	Title	Priority Date
CN-112209881-A	Emodin azole alcohol compound and preparation method and application thereof	20201019
WO-2021212039-A1	Inhibitors of cysteine proteases and methods of use thereof	20200417
WO-2021203016-A2	Protein-protein interaction stabilizers	20200403
US-2021301175-A1	Polishing composition	20200330
WO-2021193756-A1	Novel benzimidazole derivative	20200325

PMID	Publication Date	Title	Journal
19628280	20090901	Cytotoxic activity, X-ray crystal structures and spectroscopic characterization of cobalt(II), copper(II) and zinc(II) coordination compounds with 2-substituted benzimidazoles	Journal of inorganic biochemistry
12079499	20020613	Functional group interactions of a 5-HT3R antagonist	BMC biochemistry
9057868	19970227	Design, synthesis, and antiviral evaluation of 2-chloro-5,6-dihalo-1-beta-D-ribofuranosylbenzimidazoles as potential agents for human cytomegalovirus infections	Journal of medicinal chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.0141259
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.0141259
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2