O-[(4-chlorophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41589
• Molecular Formular: C7H9Cl2NO
• Molecular Mass: 194.05846
• Monoisotopic Mass: 193.00611927
• SMILES: NOCc1ccc(Cl)cc1.Cl
• Canonical SMILES: NOCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C7H8ClNO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
• InChIKey: VIFDVZZLHVXUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-chlorophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(4-chlorophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-4-chlorobenzene hydrochloride; O-(4-Chlorobenzyl)hydroxylamine hydrochloride; 1-[(Aminooxy)methyl]-4-chlorobenzene hydrochloride

Database IDs

• CAS Number: 38936-60-6
• MDL Number: MFCD01114589
• PubChem SID: 162046352
• PubChem CID: 217573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9520221
• LogD (pH = 7.4): 1.9658036
• Log P: 1.9659821
• Molar Refractivity: 41.7484 cm^3
• Polarizability: 16.248238 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C; 230°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%