N-[(2-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 100050
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: N(=C\c1c(cccc1)F)/O
• Canonical SMILES: O/N=C/c1ccccc1F
• InChI: InChI=1S/C7H6FNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
• InChIKey: YPVOCNRPBFPDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methylidene]hydroxylamine; (E)-N-[(2-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-fluorophenyl)methylidene]hydroxylamine; (E)-N-[(2-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 2-Fluorobenzaldehyde oxime; 2-Fluorobenzaldoxime; (E)-2-fluorobenzaldehyde oxime

Database IDs

• CAS Number: 451-79-6; 24652-66-2
• MDL Number: MFCD00019958
• PubChem SID: 162086488
• PubChem CID: 6876521

CALCULATED PROPERTIES

• Acid pKa: 7.766297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8355743
• LogD (pH = 7.4): 1.6833078
• Log P: 1.8379298
• Molar Refractivity: 36.6801 cm^3
• Polarizability: 13.2701025 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%