4-(2H3)methoxy-N-{[4-(2H3)methoxy(2H4)phenyl]imino}(2H4)benzen-1-imine oxide

• ChemBase ID: 137180
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1cc(ccc1/N=[N+](/c1ccc(cc1)OC)\[O-])OC
• Canonical SMILES: COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-]
• InChI: InChI=1S/C14H14N2O3/c1-18-13-7-3-11(4-8-13)15-16(17)12-5-9-14(19-2)10-6-12/h3-10H,1-2H3
• InChIKey: KAEZRSFWWCTVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^2H₃)methoxy-N-{[4-(^2H₃)methoxy(^2H₄)phenyl]imino}(^2H₄)benzen-1-imine oxide
• IUPAC Traditional name: 4-(^2H₃)methoxy-N-{[4-(^2H₃)methoxy(^2H₄)phenyl]imino}(^2H₄)benzenimine oxide
• Synonyms: 4,4′-Azoxyanisole-d14; 4,4'-氧化偶氮苯甲醚-d14

Database IDs

• CAS Number: 39750-11-3
• EC Number: 254-619-8
• MDL Number: MFCD00064436
• PubChem SID: 162231445
• PubChem CID: 170243

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5948
• LogD (pH = 7.4): 2.5948
• Log P: 2.5948
• Molar Refractivity: 74.0505 cm^3
• Polarizability: 27.130417 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C(lit.)
• Mass Shift: M+14

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 96 atom % D
• Linear Formula: CD3OC6D4N=N(O)C6D4OCD3