Isonitrosoacetone

HCID 6399095

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17280-41-0
Standard SMILES: CC(=O)/C=N/O
InChIKey: OVGLVOLWBBGQHS-DUXPYHPUSA-N
Molecular formula: C3H5NO2
Average molar mass: 87.08 g/mol

Overview

an acetylcholinesterase reactivator

Names & identifiers

Preferred name: Isonitrosoacetone
IUPAC: (1E)-1-hydroxyiminopropan-2-one
English name: Propanal, 2-oxo-, 1-oxime, (1E)-
Molecular formula: C3H5NO2
Molecular weight: 87.08

Names & synonyms

IsonitrosoacetoneMonoisonitrosoacetonePYRUVALDOXIMEPropanone 1-oximeMethylglyoxal aldoximePyruvaldehyde, 1-oximeMonoizonitrozoacetoneMINAPyruvaldehydoximPyruvaldehyde, aldoximeMINA cpd2-Propanone, 1-(hydroxyimino)-

Show more names

(1E)-1-Hydroxyiminopropan-2-one

Pyruvaldehyde, 1-oxime, (E)-Propanal, 2-oxo-, 1-oxime, (1E)-U32V8CLT4WNSC-53172RefChem:149591206-184-0306-44-52-oxopropanal oxime

Database identifiers

CAS: 17280-41-0、306-44-5、31915-82-9
PubChem CID: 6399095
ChEMBL: CHEMBL17940
UNII: U32V8CLT4W
EC Number: 206-184-0、628-911-4
Nikkaji: J1.495.393K、J2.574G

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 6
Formal charge: 0
Complexity: 76.9

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Oximes

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure0.2 [mmHg]

Physical DescriptionSolid; [Merck Index]

Physicochemical properties

Melting point: 68 · 68-69 °C
Boiling point: 193 · 193.0±23.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 8.7 · 8.70±0.40(Predicted)
FDA UNII: 32 V8CLT4W · U32V8CLT4W

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

Hazard information

Regulatory InformationPropanal, 2-oxo-, 1-oxime: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses degenerative changes to brain, coma, and dyspnea in inhalation lethal-concentration studies of rats; Causes convulsions in oral lethal-dose studies of rats; [RTECS]

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Acute Tox. 3 (100%)