1-Methyl-4-nitroimidazole

HCID 18209

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Basic information

CAS: 3034-41-1
Standard SMILES: Cn1cnc([N+](=O)[O-])c1
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
Molecular formula: C4H5N3O2
Average molar mass: 127.1 g/mol
Monoisotopic mass: 127.0381764

Overview

1-Methyl-4-nitroimidazole is a member of imidazoles and a C-nitro compound.

Names & identifiers

Preferred name: 1-Methyl-4-nitroimidazole
IUPAC: 1-methyl-4-nitroimidazole
English name: Imidazole, 1-methyl-4-nitro-
Molecular formula: C4H5N3O2
Molecular weight: 127.1

Names & synonyms

1-Methyl-4-nitroimidazole1-Methyl-4-nitro-1H-imidazoleImidazole, 1-methyl-4-nitro-BRN 0123533UNII-Z31100A55OAI3-51824Z31100A55OMETRONIDAZOLE IMPURITY IDTXSID501844255-23-04-00486 (Beilstein Handbook Reference)RefChem:76320DTXCID60106916

Show more names

Metronidazole EP Impurity IMetronidazole impurity A (EP)1H-IMidazole,1-Methyl-4-nitro-Metronidazole Impurity 4 (1-Methyl-4-Nitro-1H-Imidazole)

1-Methyl-4-nitro-1H-imidazole (9CI)802-213-1HSCOLDQJZRZQMV-UHFFFAOYSA-N3034-41-11H-Imidazole, 1-methyl-4-nitro-1-Methyl-4-nitro-imidazoleMFCD001596833-methyl-5-nitroimidazole

Database identifiers

CAS: 3034-41-1
PubChem CID: 18209
DTXSID: DTXSID50184425
ChEMBL: CHEMBL3544543
ChEBI: CHEBI:80615
UNII: Z31100A55O
EC Number: 802-213-1
Nikkaji: J2.341.584D、J86.858B

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP-0.44

Physicochemical properties

Melting point: 133 · 133-134℃
Boiling point: 235.85 °C · 235.85°C (rough estimate)
Density: 1.44 · 1.44
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Heated), Methanol (Slightly)
form: powder to crystal
pka: 0.32 · 0.32±0.61(Predicted)
color: White to Yellow to Green
InChI: InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
SMILES: C1N(C)C=C([N+]([O-])=O)N=1
EWG's Food Scores: 1 · 1
FDA UNII: 31100 A55O · Z31100A55O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2933299090 · 2933299090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2933299090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313