O-[(2,5-dichlorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40439
• Molecular Formular: C7H8Cl3NO
• Molecular Mass: 228.50352
• Monoisotopic Mass: 226.96714692
• SMILES: c1(c(ccc(c1)Cl)Cl)CON.Cl
• Canonical SMILES: NOCc1cc(Cl)ccc1Cl.Cl
• InChI: InChI=1S/C7H7Cl2NO.ClH/c8-6-1-2-7(9)5(3-6)4-11-10;/h1-3H,4,10H2;1H
• InChIKey: UQXASGKUHLPWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2,5-dichlorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2,5-dichlorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 2-[(Aminooxy)methyl]-1,4-dichlorobenzene hydrochloride

Database IDs

• MDL Number: MFCD01114576
• PubChem SID: 162045202
• PubChem CID: 18525981

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5586793
• LogD (pH = 7.4): 2.5698822
• Log P: 2.5700269
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 18.165499 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 195 °C; 188-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%