N-[(4-fluoro-3-methoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 98972
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: N(=C\c1cc(c(cc1)F)OC)/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)F
• InChI: InChI=1S/C8H8FNO2/c1-12-8-4-6(5-10-11)2-3-7(8)9/h2-5,11H,1H3
• InChIKey: OSHXITUOVSGYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluoro-3-methoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-fluoro-3-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 4-Fluoro-3-methoxybenzaldoxime

Database IDs

• MDL Number: MFCD03412435
• PubChem SID: 162085283
• PubChem CID: 9582380

CALCULATED PROPERTIES

• Acid pKa: 7.46915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6755488
• LogD (pH = 7.4): 1.4139354
• Log P: 1.6802586
• Molar Refractivity: 43.1433 cm^3
• Polarizability: 15.822045 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant