N-propylidenehydroxylamine

• ChemBase ID: 141770
• Molecular Formular: C3H7NO
• Molecular Mass: 73.09378
• Monoisotopic Mass: 73.05276385
• SMILES: CC/C=N/O
• Canonical SMILES: CC/C=N/O
• InChI: InChI=1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3
• InChIKey: IFDZZSXEPSSHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propylidenehydroxylamine
• IUPAC Traditional name: propionaldehyde oxime
• Synonyms: Propanal oxime; Propanaldoxime; Propionaldoxime; Propionaldehyde oxime; 丙醛肟

Database IDs

• CAS Number: 627-39-4
• Beilstein Number: 1098365
• PubChem SID: 162236004
• PubChem CID: 5324471

CALCULATED PROPERTIES

• Acid pKa: 11.347111
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32495064
• LogD (pH = 7.4): 0.3279648
• Log P: 0.32805365
• Molar Refractivity: 20.1669 cm^3
• Polarizability: 7.6842756 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96%; ≥96.0% (mixture of isomers)
• Empirical Formula (Hill Notation): C3H7NO

DETAILS

Sigma Aldrich - 688908

Packaging
1 g in glass bottle