O-[(2,4-dichlorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41587
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: c1c(ccc(c1Cl)CON)Cl.Cl
• Canonical SMILES: NOCc1ccc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c8-6-2-1-5(4-11-10)7(9)3-6;/h1-3H,4,10H2;1H
• InChIKey: HFZNWDNDGDEBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2,4-dichlorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2,4-dichlorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2,4-dichlorobenzene hydrochloride

Database IDs

• CAS Number: 51572-93-1
• MDL Number: MFCD01114586
• PubChem SID: 162046350
• PubChem CID: 2764014

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5582426
• LogD (pH = 7.4): 2.5698764
• Log P: 2.5700269
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 18.17026 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 156 °C; 155-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%