Methyl 5-Nitroimidazole-4-carboxylate - CAS 20271-20-9

Catalog:	BB015749
Product Name:	Methyl 5-Nitroimidazole-4-carboxylate
CAS:	20271-20-9
Synonyms:	5-nitro-1H-imidazole-4-carboxylic acid methyl ester; methyl 5-nitro-1H-imidazole-4-carboxylate

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Computed Properties

IUPAC Name:	methyl 5-nitro-1H-imidazole-4-carboxylate
Description:	Methyl 5-Nitroimidazole-4-carboxylate (CAS# 20271-20-9) is a useful research chemical.
Molecular Weight:	171.11
Molecular Formula:	C5H5N3O4
Canonical SMILES:	COC(=O)C1=C(NC=N1)[N+](=O)[O-]
InChI:	InChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)
InChI Key:	YGTWILAKCGDEML-UHFFFAOYSA-N
Boiling Point:	409.7 °C at 760 mmHg
Density:	1.545 g/cm³
LogP:	0.62770

Publication Number	Title	Priority Date
EP-2935267-A1	Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides	20121220
JP-2016508972-A	Aryl sulfide and aryl sulfoxide derivatives as acaricides and insecticides	20121220
TW-201441226-A	Aryl sulphide and aryl sulphoxide derivatives as acaricides and insecticides	20121220
US-2015344499-A1	Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides	20121220
US-9512128-B2	Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides	20121220

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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:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.02800565
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	171.02800565
Rotatable Bond Count:	2
Topological Polar Surface Area:	101 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4