CAS 627-39-4 Propionaldehyde oxime (HCID 641641)

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Basic information

CAS: 627-39-4
Standard SMILES: CCC=NO
InChIKey: IFDZZSXEPSSHNC-UHFFFAOYSA-N
Molecular formula: C3H7NO
Average molar mass: 73.09 g/mol
Monoisotopic mass: 73.05276385

Names & identifiers

Preferred name: Propionaldehyde oxime
IUPAC: N-propylidenehydroxylamine
English name: propionaldehyde oxime
Molecular formula: C3H7NO
Molecular weight: 73.09

Names & synonyms

DTXSID40878700RefChem:869647DTXCID101016742622-906-0627-39-4Propionaldehyde oximePropanal, oximeN-propylidenehydroxylaminePropanal oximePropionaldoximeSCHEMBL264676SCHEMBL1498193

Show more names

PropanaldoximePropanal, oxime (9CI)Propionaldehyde oxime >=96%, >=96.0% (mixture of isomers)

SCHEMBL1498194SCHEMBL1666538SCHEMBL2591388SCHEMBL4648335SCHEMBL9634905SCHEMBL23501537

Database identifiers

CAS: 627-39-4
PubChem CID: 641641
DTXSID: DTXSID40878700
EC Number: 622-906-0

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 32.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 5
Formal charge: 0
Complexity: 33.9

Experimental & physicochemical properties

SpringerMaterials PropertiesCoriolis coupling

Physicochemical properties

Melting point: 40 °C · 40°C
Boiling point: 128.95 °C · 128.95°C (rough estimate)
Density: 0.9258 · 0.9258
refractive index: 1.4287 · 1.4287
storage temp.: 2 · 2-8°C
pka: 11.42 · 11.42±0.11(Predicted)
form: liquid
BRN: 1098365 · 1098365
InChI: 1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3/b4-3-
InChIKey: IFDZZSXEPSSHNC-ARJAWSKDSA-N
SMILES: CC\C=N/O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+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.