N-[(4-chloro-3-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 99636
• Molecular Formular: C7H5ClFNO
• Molecular Mass: 173.5721032
• Monoisotopic Mass: 173.00436969
• SMILES: N(=C\c1cc(c(cc1)Cl)F)/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C7H5ClFNO/c8-6-2-1-5(4-10-11)3-7(6)9/h1-4,11H
• InChIKey: OMBFOEPKXLLRRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chloro-3-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-chloro-3-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 4-Chloro-3-fluorobenzaldoxime 98%

Database IDs

• MDL Number: MFCD00143289
• PubChem SID: 162085899
• PubChem CID: 9582087

CALCULATED PROPERTIES

• Acid pKa: 7.3993053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.436547
• LogD (pH = 7.4): 2.1424217
• Log P: 2.4419746
• Molar Refractivity: 41.4849 cm^3
• Polarizability: 15.243692 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant