N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 99674
• Molecular Formular: C8H5BrF3NO
• Molecular Mass: 268.0306096
• Monoisotopic Mass: 266.95066045
• SMILES: Brc1cc(cc(c1)/C=N/O)C(F)(F)F
• Canonical SMILES: O/N=C/c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO/c9-7-2-5(4-13-14)1-6(3-7)8(10,11)12/h1-4,14H
• InChIKey: IHTCFZSIRFGSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine; (E)-N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine; (E)-N-{[3-bromo-5-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• Synonyms: 3-Bromo-5-(trifluoromethyl)benzaldehyde oxime 98%; 3-Bromo-5-(trifluoromethyl)benzaldehyde oxime

Database IDs

• CAS Number: 876132-77-3
• MDL Number: MFCD09998195; MFCD09475833
• PubChem SID: 162085932
• PubChem CID: 16655528

CALCULATED PROPERTIES

• Acid pKa: 7.2629476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3344219
• LogD (pH = 7.4): 2.9693844
• Log P: 3.341829
• Molar Refractivity: 50.0602 cm^3
• Polarizability: 17.987646 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%