(E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 39804
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(c(ccc(c1)Cl)OCC#C)/C=N/O
• Canonical SMILES: C#CCOc1ccc(cc1/C=N/O)Cl
• InChI: InChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+
• InChIKey: YYSACDVOGXGWEO-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[5-chloro-2-(prop-2-yn-1-yloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 5-Chloro-2-(2-propynyloxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD03001218
• PubChem SID: 161003111
• PubChem CID: 6898091

CALCULATED PROPERTIES

• Acid pKa: 7.319995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3631673
• LogD (pH = 7.4): 2.0290012
• Log P: 2.3696845
• Molar Refractivity: 55.3119 cm^3
• Polarizability: 20.570864 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 123 °C; 120-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%