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

• ChemBase ID: 99596
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: N(=C\c1c(cc(cc1)Br)F)/O
• Canonical SMILES: O/N=C/c1ccc(cc1F)Br
• InChI: InChI=1S/C7H5BrFNO/c8-6-2-1-5(4-10-11)7(9)3-6/h1-4,11H
• InChIKey: DHBUKMPUUDCJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202865-64-3
• MDL Number: MFCD00143262
• PubChem SID: 162085859
• PubChem CID: 9582084

CALCULATED PROPERTIES

• Acid pKa: 7.089648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.595695
• LogD (pH = 7.4): 2.1270385
• Log P: 2.6066825
• Molar Refractivity: 44.3029 cm^3
• Polarizability: 16.285265 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant