(E)-N-{[2-(3,5-dimethylphenoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 40810
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(Oc2c(/C=N/O)cccc2)cc(cc(c1)C)C
• Canonical SMILES: O/N=C/c1ccccc1Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H15NO2/c1-11-7-12(2)9-14(8-11)18-15-6-4-3-5-13(15)10-16-17/h3-10,17H,1-2H3/b16-10+
• InChIKey: DQFGOUPURYYCII-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(3,5-dimethylphenoxy)phenyl]methylidene}hydroxylamine; N-{[2-(3,5-dimethylphenoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(3,5-dimethylphenoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(3,5-Dimethylphenoxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD02091013; MFCD01815101
• PubChem SID: 162045573
• PubChem CID: 9581596

CALCULATED PROPERTIES

• Acid pKa: 7.582924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.218546
• LogD (pH = 7.4): 4.004423
• Log P: 4.2223577
• Molar Refractivity: 72.7869 cm^3
• Polarizability: 27.440187 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%