O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40438
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: c1(c(CON)cccc1Cl)Cl.Cl
• Canonical SMILES: NOCc1cccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c8-6-3-1-2-5(4-11-10)7(6)9;/h1-3H,4,10H2;1H
• InChIKey: FKYFOAXXDATSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2,3-dichlorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2,3-dichlorobenzene hydrochloride

Database IDs

• CAS Number: 317821-70-8
• MDL Number: MFCD01114575
• PubChem SID: 162045201
• PubChem CID: 18525980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.558516
• LogD (pH = 7.4): 2.56988
• Log P: 2.5700269
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 18.19762 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 192 °C; 187-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%