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

• ChemBase ID: 99595
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: N(=C\c1cc(c(cc1)F)Br)/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H5BrFNO/c8-6-3-5(4-10-11)1-2-7(6)9/h1-4,11H
• InChIKey: BVCUJFUCTMJVTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromo-4-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-bromo-4-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 3-Bromo-4-fluorobenzaldoxime

Database IDs

• CAS Number: 202865-63-2
• MDL Number: MFCD00143092
• PubChem SID: 162085858
• PubChem CID: 9582083

CALCULATED PROPERTIES

• Acid pKa: 7.7239833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6040905
• LogD (pH = 7.4): 2.4389668
• Log P: 2.6066825
• Molar Refractivity: 44.3029 cm^3
• Polarizability: 16.28975 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant