N-[(4-chloro-2-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 99635
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: Fc1c(ccc(c1)Cl)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(cc1F)Cl
• InChI: InChI=1S/C7H5ClFNO/c8-6-2-1-5(4-10-11)7(9)3-6/h1-4,11H
• InChIKey: XLNHUSXTEMVHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-2-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-chloro-2-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 4-Chloro-2-fluorobenzaldoxime

Database IDs

• MDL Number: MFCD09998191
• PubChem SID: 162085898
• PubChem CID: 9582086

CALCULATED PROPERTIES

• Acid pKa: 7.03316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4294837
• LogD (pH = 7.4): 1.9241192
• Log P: 2.4419746
• Molar Refractivity: 41.4849 cm^3
• Polarizability: 15.223036 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant