CAS 306-44-5 2-Oxopropanal-1-oxime (HCID 6399213)

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Basic information

CAS: 306-44-5
Standard SMILES: CC(=O)C=NO
InChIKey: OVGLVOLWBBGQHS-UHFFFAOYSA-N
Molecular formula: C3H5NO2
Average molar mass: 87.08 g/mol
Monoisotopic mass: 87.0320284

Overview

structure given in first source

Names & identifiers

Preferred name: 2-Oxopropanal-1-oxime
IUPAC: 1-hydroxyiminopropan-2-one
English name: (E)-2-oxopropanal oxime
Molecular formula: C3H5NO2
Molecular weight: 87.08

Names & synonyms

2-OxopropanaloximeOxOxRefChem:8687042-Oxopropanal-1-oximePropanal, 2-oxo-, 1-oxime306-44-531915-82-91-hydroxyiminopropan-2-onePyruvaldehyde 1-oxime(Z)-2-Oxopropanal oximePROPANAL, 2-OXO-, 1-OXIME, (1Z)-(1Z)-2-Oxopropanal oxime

Show more names

ISONITROSOACETONEPYRUVALDOXIMEoximinoacetonepyruvaldehydoximAcetone, isonitroso-3-hydroxyimino-aceton3-hydroxyiminoacetonemonoizonitrozoacetone

anti-Pyruvic aldehyde 1-oximePyruvicaldehyde-1-oxime1-(hydroxyimino)acetoneHYDROXYIMINOACETONEpropanone, 1-hydroxyimino-SCHEMBL306317SCHEMBL13751521SCHEMBL13924743

Database identifiers

CAS: 306-44-5、31915-82-9
PubChem CID: 6399213
DTXSID: DTXSID0073162
EC Number: 628-911-4

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

LogP0.39

Physicochemical properties

Melting point: 69 ° · 69°
Boiling point: 160.87 °C · 160.87°C (rough estimate)
Density: 1.0744 · 1.0744
refractive index: 1.494 · 1.4940 (estimate)
storage temp.: -20 °C · Storage temp. -20°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: pK (25°) 8.39
color: Brown
InChI: InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2,6H,1H3
InChIKey: OVGLVOLWBBGQHS-UHFFFAOYSA-N
SMILES: C(=NO)C(=O)C
FDA UNII: 32 V8CLT4W · U32V8CLT4W
EPA Substance Registry System

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

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Acute Tox. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS06
Hazard statements: H335-H301-H315-H319
Precautionary statements: P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses(E)-2-oxopropanal oxime can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and pharmaceutical and chemical production processes.

Preparation methods · 1 item

PreparationTo a well-stirred, ice-cooled solution of 5.8 gm (0.1 mole) of acetone in 30 ml of glacial acetic acid is added dropwise a concentrated aqueous solution containing 15 gm of sodium nitrite. Stirring at 0°C is continued for 45 min, then 100 ml of water is added and the crude product is extracted with ether. The ether extracts are combined, washed repeatedly with 10 ml portions of water, and dried with sodium sulfate. The ether is evaporated off under reduced pressure and the residue is dried on a porous plate. After recrys-tallization from benzene, 6 gm (69%) of the product is isolated, m.p. 65°C.