(E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 40809
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c1(Oc2cc(Cl)ccc2)c(/C=N/O)cccc1
• Canonical SMILES: O/N=C/c1ccccc1Oc1cccc(c1)Cl
• InChI: InChI=1S/C13H10ClNO2/c14-11-5-3-6-12(8-11)17-13-7-2-1-4-10(13)9-15-16/h1-9,16H/b15-9+
• InChIKey: CQTYNUSPJAQAPN-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(3-chlorophenoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(3-Chlorophenoxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD02091012; MFCD01815100
• PubChem SID: 162045572
• PubChem CID: 9581595

CALCULATED PROPERTIES

• Acid pKa: 6.830045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7797625
• LogD (pH = 7.4): 3.13281
• Log P: 3.7995598
• Molar Refractivity: 67.5093 cm^3
• Polarizability: 25.771399 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%