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

• ChemBase ID: 99655
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: N(=C\c1cc(ccc1)C(F)(F)F)/O
• Canonical SMILES: O/N=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7-3-1-2-6(4-7)5-12-13/h1-5,13H
• InChIKey: GIONPAPDKZQLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[3-(trifluoromethyl)phenyl]methylidene}hydroxylamine
• Synonyms: 3-(Trifluoromethyl)benzaldoxime 97%

Database IDs

• CAS Number: 368-83-2
• MDL Number: MFCD00033235
• PubChem SID: 162085918
• PubChem CID: 9582164

CALCULATED PROPERTIES

• Acid pKa: 7.0843897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5619414
• LogD (pH = 7.4): 2.0899398
• Log P: 2.5730765
• Molar Refractivity: 42.4374 cm^3
• Polarizability: 14.820179 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant