O-[(2-fluorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41288
• Molecular Formular: C7H9ClFNO
• Molecular Mass: 177.6038632
• Monoisotopic Mass: 177.03566981
• SMILES: c1(c(F)cccc1)CON.Cl
• Canonical SMILES: NOCc1ccccc1F.Cl
• InChI: InChI=1S/C7H8FNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5,9H2;1H
• InChIKey: OUPKOVOVCVCUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2-fluorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2-fluorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2-fluorobenzene hydrochloride; 1-[(Aminooxy)methyl]-2-fluorobenzene hydrochloride; O-(2-Fluorobenzyl)hydroxylamine hydrochloride

Database IDs

• MDL Number: MFCD01114584
• PubChem SID: 162046051
• PubChem CID: 21192890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4937544
• LogD (pH = 7.4): 1.5045006
• Log P: 1.5046394
• Molar Refractivity: 37.16 cm^3
• Polarizability: 14.0553 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 185 °C; 180-185°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%