O-[(4-fluorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40987
• Molecular Formular: C7H9ClFNO
• Molecular Mass: 177.6038632
• Monoisotopic Mass: 177.03566981
• SMILES: NOCc1ccc(F)cc1.Cl
• Canonical SMILES: NOCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C7H8FNO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
• InChIKey: YZNDOVGYWWHJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-fluorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(4-fluorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 4-[(Aminooxy)methyl]fluorobenzene; O-(4-Fluorobenzyl)hydroxylamine hydrochloride; 1-[(Aminooxy)methyl]-4-fluorobenzene hydrochloride

Database IDs

• CAS Number: 51572-89-5
• MDL Number: MFCD01114581
• PubChem SID: 162045750
• PubChem CID: 12800721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4901806
• LogD (pH = 7.4): 1.5044544
• Log P: 1.5046394
• Molar Refractivity: 37.16 cm^3
• Polarizability: 14.055497 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 235 °C; 225-235°C

Safety Information

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

Product Information

• Purity: >95%