N-[(5-bromo-2-fluorophenyl)methylidene]hydroxylamine

• ChemBase ID: 99597
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: N(=C\c1c(ccc(c1)Br)F)/O
• Canonical SMILES: O/N=C/c1cc(Br)ccc1F
• InChI: InChI=1S/C7H5BrFNO/c8-6-1-2-7(9)5(3-6)4-10-11/h1-4,11H
• InChIKey: JXINJMATTXHEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromo-2-fluorophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5-bromo-2-fluorophenyl)methylidene]hydroxylamine
• Synonyms: 5-Bromo-2-fluorobenzaldoxime

Database IDs

• CAS Number: 202865-65-4
• MDL Number: MFCD00143422
• PubChem SID: 162085860
• PubChem CID: 9582085

CALCULATED PROPERTIES

• Acid pKa: 7.707916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.604008
• LogD (pH = 7.4): 2.4337718
• Log P: 2.6066825
• Molar Refractivity: 44.3029 cm^3
• Polarizability: 16.285278 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant