BRN 5109972

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile

CAS: 77952-79-5

Molecular Formula	`C13H12N4O2S`
Molecular Weight	288.33 g/mol
LogP	2.8
Topological Polar Surface Area	113.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	5
Rotatable Bonds	4
Exact Mass	288.06808
Heavy Atoms	20
Complexity	386.0

Chemical Identifiers

CAS Number	77952-79-5
SMILES	`CC1=NC(=C(N1CC2=CC=CC=C2)SCC#N)[N+](=O)[O-]`
InChIKey	`YUPALGLTKSVHKV-UHFFFAOYSA-N`

📖 Product Overview

BRN 5109972 (CAS: 77952-79-5) is a chemical compound with molecular formula C13H12N4O2S and molecular weight 288.33 g/mol. Its IUPAC systematic name is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylacetonitrile. LogP 2.8 Topological Polar Surface Area 113.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 5 Rotatable Bonds 4 Exact Mass 288.06808 Heavy Atoms 20 Complexity 386.0 InChI Key: YUPALGLTKSVHKV-UHFFFAOYSA-N. SMILES: CC1=NC(=C(N1CC2=CC=CC=C2)SCC#N)[N+](=O)[O-].

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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Frequently Asked Questions

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Yes, we offer sample quantities for quality testing. Please submit an inquiry with your requirements and we will arrange samples accordingly.

What documentation do you provide with the product?

We provide COA (Certificate of Analysis), MSDS (Material Safety Data Sheet), and technical data sheets with each shipment.

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