5-Chloro-1-methyl-1H-imidazolium nitrate

C₄H₆ClN₃O₃CAS 4531-53-7179.56 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₄H₆ClN₃O₃
Molar mass: 179.56 g/mol
Exact mass: 179.0098 Da
Melting point: 144–145 °C (decomposes)
logP: 0.73Crippen estimate
Polar surface area: 81.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H318 Causes serious eye damage100% of notifiers
H332 Harmful if inhaled100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

4531-53-7

SMILES

Cn1cncc1Cl.O=[N+]([O-])O

InChIKey

PPAZZUWYNLCOAK-UHFFFAOYSA-N

InChI

InChI=1S/C4H5ClN2.HNO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;(H,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

1H-Imidazole, 5-chloro-1-methyl-, nitrate (1:1)
Imidazole, 5-chloro-1-methyl-, nitrate
1H-Imidazole, 5-chloro-1-methyl-, mononitrate

Work with 5-Chloro-1-methyl-1H-imidazolium nitrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

5-Chloro-1-methyl-1H-imidazole872-49-1Free base

Similar compounds

Pilocarpine nitrate148-72-144 % similar Nitric acid7697-37-239 % similar 5-Bromo-1-methyl-1H-imidazole1003-21-038 % similar 5-Chloro-1-methyl-4-nitroimidazole4897-25-036 % similar 1-Methyl-1H-imidazole-5-carboxylic acid41806-40-036 % similar Palladium(II) nitrate10102-05-335 % similar Rhodium(III) nitrate10139-58-935 % similar Zirconium nitrate13746-89-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook