(E)-N-{[2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 42646
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(#C)COc1c(/C=N/O)cccc1
• Canonical SMILES: C#CCOc1ccccc1/C=N/O
• InChI: InChI=1S/C10H9NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11-12/h1,3-6,8,12H,7H2/b11-8+
• InChIKey: VMONQQVWIPRJJI-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(2-Propynyloxy)benzenecarbaldehyde oxime

Database IDs

• CAS Number: 55241-70-8
• MDL Number: MFCD03001307
• PubChem SID: 162047409
• PubChem CID: 9581603

CALCULATED PROPERTIES

• Acid pKa: 7.479965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7609924
• LogD (pH = 7.4): 1.5042689
• Log P: 1.7656398
• Molar Refractivity: 50.5071 cm^3
• Polarizability: 18.679039 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%