2-(Methylsulfonyl)benzimidazole - CAS 57159-81-6

Catalog:	BB029595
Product Name:	2-(Methylsulfonyl)benzimidazole
CAS:	57159-81-6
Synonyms:	2-methylsulfonyl-1H-benzimidazole; 2-methylsulfonyl-1H-benzimidazole

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Computed Properties

IUPAC Name:	2-methylsulfonyl-1H-benzimidazole
Description:	2-(Methylsulfonyl)benzimidazole (CAS# 57159-81-6 ) is a useful research chemical.
Molecular Weight:	196.23
Molecular Formula:	C8H8N2O2S
Canonical SMILES:	CS(=O)(=O)C1=NC2=CC=CC=C2N1
InChI:	InChI=1S/C8H8N2O2S/c1-13(11,12)8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)
InChI Key:	LEEMFGGMWJGRQO-UHFFFAOYSA-N
Boiling Point:	419.6 °C at 760 mmHg
Density:	1.433 g/cm³
LogP:	2.04720

Publication Number	Title	Priority Date
WO-2021032033-A1	Pyridazinol compound, derivative thereof, preparation method therefor, herbicidal composition and use thereof	20190816
WO-2019148850-A1	Pyridine ring-substituted pyridazinol compound and derivatives thereof, preparation method, herbicidal composition, and application	20180202
WO-2019148851-A1	Five-membered ring-substituted pyridazinol compound and derivatives thereof, preparation method, herbicidal composition, and application	20180202
WO-2019149260-A1	Pyridazinol compound, derivative thereof, preparation method therefor, herbicidal composition and use thereof	20180202
US-2021032229-A1	Pyridine ring-substituted pyridazinol compounds and derivatives, preparation methods, herbicidal compositions and applications thereof	20180202

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Related Functional Groups

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[1005626-64-1]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	283
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.03064868
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.03064868
Rotatable Bond Count:	1
Topological Polar Surface Area:	71.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8