N-[(3-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 100051
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: N(=C\c1cc(ccc1)F)/O
• Canonical SMILES: O/N=C/c1cccc(c1)F
• InChI: InChI=1S/C7H6FNO/c8-7-3-1-2-6(4-7)5-9-10/h1-5,10H
• InChIKey: ZFFMHBULJWGCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 3-Fluorobenzaldoxime

Database IDs

• MDL Number: MFCD00019959
• PubChem SID: 162086408
• PubChem CID: 6876522

CALCULATED PROPERTIES

• Acid pKa: 8.061139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8366923
• LogD (pH = 7.4): 1.7526077
• Log P: 1.8379298
• Molar Refractivity: 36.6801 cm^3
• Polarizability: 13.268555 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant