O-[(3,4-dichlorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41588
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: c1(c(ccc(c1)CON)Cl)Cl.Cl
• Canonical SMILES: NOCc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c8-6-2-1-5(4-11-10)3-7(6)9;/h1-3H,4,10H2;1H
• InChIKey: LEUZSWJUEHCRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(3,4-dichlorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(3,4-dichlorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 4-[(Aminooxy)methyl]-1,2-dichlorobenzene hydrochloride

Database IDs

• CAS Number: 15256-10-7
• MDL Number: MFCD01114587
• PubChem SID: 162046351
• PubChem CID: 21683122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5566027
• LogD (pH = 7.4): 2.5698552
• Log P: 2.5700269
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 18.192318 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C; 195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%