O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride

• ChemBase ID: 42339
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: c1(ccc(cc1)CON)C(F)(F)F.Cl
• Canonical SMILES: NOCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-8(10,11)7-3-1-6(2-4-7)5-13-12;/h1-4H,5,12H2;1H
• InChIKey: XLFMFCSFMQLFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• IUPAC Traditional name: O-{[4-(trifluoromethyl)phenyl]methyl}hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-4-(trifluoromethyl)benzene hydrochloride; O-[4-(Trifluoromethyl)benzyl]hydroxylamine hydrochloride; 1-[(Aminooxy)methyl]-4-(trifluoromethyl)benzene hydrochloride; 4-[(Aminooxy)methyl]benzotrifluoride hydrochloride

Database IDs

• CAS Number: 321574-29-2
• MDL Number: MFCD00231881
• PubChem SID: 162047102
• PubChem CID: 18526040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.225717
• LogD (pH = 7.4): 2.239606
• Log P: 2.239786
• Molar Refractivity: 42.9173 cm^3
• Polarizability: 15.569482 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 238 °C; 325-238°C; 325-328°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%